1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene

C18H21ClO2 — CID 63520593

IUPAC1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene
SMILESCOc1ccc(CC(Cl)c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C18H21ClO2/c1-13(2)21-17-6-4-5-15(12-17)18(19)11-14-7-9-16(20-3)10-8-14/h4-10,12-13,18H,11H2,1-3H3
InChIKeyYGFLMSRPOFAYDP-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.01
Rot. Bonds6

About 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene

1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene (PubChem CID 63520593) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene
PubChem CID63520593
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene
SMILESCOc1ccc(CC(Cl)c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C18H21ClO2/c1-13(2)21-17-6-4-5-15(12-17)18(19)11-14-7-9-16(20-3)10-8-14/h4-10,12-13,18H,11H2,1-3H3
InChIKeyYGFLMSRPOFAYDP-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.01
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

2-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82095274
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154
4-[1-chloro-2-(4-methoxyphenyl)ethyl]pyridine
CID 63016470
1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
CID 63530049
1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
CID 63542603
1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
CID 63432687
1-[1-chloro-2-(3-fluorophenyl)ethyl]-4-propan-2-yloxybenzene
CID 63432780
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
5-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 63021484

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene?
The IUPAC name of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene (CID 63520593) is 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene.
What is the SMILES notation for 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene?
The canonical SMILES for 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene is COc1ccc(CC(Cl)c2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene?
The InChIKey is YGFLMSRPOFAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-13(2)21-17-6-4-5-15(12-17)18(19)11-14-7-9-16(20-3)10-8-14/h4-10,12-13,18H,11H2,1-3H3.
What are the key properties of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene?
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene has a molecular weight of 304.82 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene is sourced from PubChem (CID 63520593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).