1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene

C18H21ClO2 — CID 63430154

IUPAC1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Cl)c2cccc(OC(C)C)c2)c(C)c1
InChIInChI=1S/C18H21ClO2/c1-12(2)21-16-7-5-6-14(11-16)18(19)17-9-8-15(20-4)10-13(17)3/h5-12,18H,1-4H3
InChIKeyGZHLICLEAIHYGK-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.12
Rot. Bonds5

About 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene

1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene (PubChem CID 63430154) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
PubChem CID63430154
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Cl)c2cccc(OC(C)C)c2)c(C)c1
InChIInChI=1S/C18H21ClO2/c1-12(2)21-16-7-5-6-14(11-16)18(19)17-9-8-15(20-4)10-13(17)3/h5-12,18H,1-4H3
InChIKeyGZHLICLEAIHYGK-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430237
1-[chloro-(2,6-dimethoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 61084322
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879678
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186404
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene
CID 63520593
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 63430106
1-bromo-4-[chloro-(4-methoxy-2-methylphenyl)methyl]-2-fluorobenzene
CID 63430104
2-chloro-1-[chloro-(3-chlorophenyl)methyl]-4-methoxybenzene
CID 63434425
1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene
CID 79591185
1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 93000853

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene (CID 63430154) is 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene is COc1ccc(C(Cl)c2cccc(OC(C)C)c2)c(C)c1.
What is the InChIKey of 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene?
The InChIKey is GZHLICLEAIHYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-12(2)21-16-7-5-6-14(11-16)18(19)17-9-8-15(20-4)10-13(17)3/h5-12,18H,1-4H3.
What are the key properties of 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene?
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene has a molecular weight of 304.82 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 63430154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).