2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene — IUPAC name, SMILES, InChIKey & properties

Name: 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene

2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene (PubChem CID 157453794) has the molecular formula C135H182Cl2F4O21S2 and a molecular weight of 2351.95 g/mol. Its IUPAC name is 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name	2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene
PubChem CID	157453794
Molecular Formula	C135H182Cl2F4O21S2
Molecular Weight	2351.95 g/mol
Exact Mass	2349.19
IUPAC Name	2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene
SMILES	CCCOc1ccc(C)cc1C.CCOc1cc(C)ccc1OC.CCOc1ccc(C)cc1OC.CCS(=O)(=O)c1ccc(C)cc1C.COCCOc1ccc(C)cc1Cl.COc1ccc(C)c(OC(F)(F)C(F)Cl)c1.Cc1ccc(C(C)(C)O)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)cc1C.Cc1ccc(OC2COC2)c(F)c1.Cc1ccc(S(=O)(=O)C(C)C)cc1.Cc1cccc2c1OCCCO2
InChI	InChI=1S/5C11H16O.C10H10ClF3O2.C10H13ClO2.C10H11FO2.2C10H14O2S.C10H12O2.2C10H14O2/c1-8-5-6-10(9(2)7-8)11(3,4)12;1-8(2)12-11-6-5-9(3)10(4)7-11;21-8(2)12-11-6-5-9(3)7-10(11)4;1-4-7-12-11-6-5-9(2)8-10(11)3;1-6-3-4-7(15-2)5-8(6)16-10(13,14)9(11)12;1-8-3-4-10(9(11)7-8)13-6-5-12-2;1-7-2-3-10(9(11)4-7)13-8-5-12-6-8;1-8(2)13(11,12)10-6-4-9(3)5-7-10;1-4-13(11,12)10-6-5-8(2)7-9(10)3;1-8-4-2-5-9-10(8)12-7-3-6-11-9;1-4-12-9-6-5-8(2)7-10(9)11-3;1-4-12-10-7-8(2)5-6-9(10)11-3/h5-7,12H,1-4H3;35-8H,1-4H3;5-6,8H,4,7H2,1-3H3;3-5,9H,1-2H3;3-4,7H,5-6H2,1-2H3;2-4,8H,5-6H2,1H3;4-8H,1-3H3;5-7H,4H2,1-3H3;2,4-5H,3,6-7H2,1H3;2*5-7H,4H2,1-3H3
InChIKey	BTCMHCRMPZMKCM-UHFFFAOYSA-N
XLogP	34.23
TPSA	236.19 Å²
H-Bond Donors	1
H-Bond Acceptors	21
Rotatable Bonds	30
Heavy Atoms	164
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2351.95
LogP ≤ 5	34.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene?

The IUPAC name of 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene (CID 157453794) is 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene.

What is the SMILES notation for 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene?

The canonical SMILES for 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene is CCCOc1ccc(C)cc1C.CCOc1cc(C)ccc1OC.CCOc1ccc(C)cc1OC.CCS(=O)(=O)c1ccc(C)cc1C.COCCOc1ccc(C)cc1Cl.COc1ccc(C)c(OC(F)(F)C(F)Cl)c1.Cc1ccc(C(C)(C)O)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)cc1C.Cc1ccc(OC2COC2)c(F)c1.Cc1ccc(S(=O)(=O)C(C)C)cc1.Cc1cccc2c1OCCCO2.

What is the InChIKey of 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene?

The InChIKey is BTCMHCRMPZMKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/5C11H16O.C10H10ClF3O2.C10H13ClO2.C10H11FO2.2C10H14O2S.C10H12O2.2C10H14O2/c1-8-5-6-10(9(2)7-8)11(3,4)12;1-8(2)12-11-6-5-9(3)10(4)7-11;2*1-8(2)12-11-6-5-9(3)7-10(11)4;1-4-7-12-11-6-5-9(2)8-10(11)3;1-6-3-4-7(15-2)5-8(6)16-10(13,14)9(11)12;1-8-3-4-10(9(11)7-8)13-6-5-12-2;1-7-2-3-10(9(11)4-7)13-8-5-12-6-8;1-8(2)13(11,12)10-6-4-9(3)5-7-10;1-4-13(11,12)10-6-5-8(2)7-9(10)3;1-8-4-2-5-9-10(8)12-7-3-6-11-9;1-4-12-9-6-5-8(2)7-10(9)11-3;1-4-12-10-7-8(2)5-6-9(10)11-3/h5-7,12H,1-4H3;3*5-8H,1-4H3;5-6,8H,4,7H2,1-3H3;3-5,9H,1-2H3;3-4,7H,5-6H2,1-2H3;2-4,8H,5-6H2,1H3;4-8H,1-3H3;5-7H,4H2,1-3H3;2,4-5H,3,6-7H2,1H3;2*5-7H,4H2,1-3H3.

What are the key properties of 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene?

Where does this data come from?

All data for 2-chloro-1-(2-methoxyethoxy)-4-methylbenzene;2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxy-1-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethoxy-2-methoxy-4-methylbenzene;2-ethoxy-1-methoxy-4-methylbenzene;1-ethylsulfonyl-2,4-dimethylbenzene;3-(2-fluoro-4-methylphenoxy)oxetane;6-methyl-3,4-dihydro-2H-1,5-benzodioxepine;1-methyl-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 157453794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).