1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene

C29H35ClO — CID 137437964

IUPAC1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene
SMILESCOc1cc(CC(C)c2cc(C)cc(CC(C)c3cccc(Cl)c3)c2)cc(C(C)C)c1
InChIInChI=1S/C29H35ClO/c1-19(2)26-14-24(16-29(18-26)31-6)13-22(5)27-11-20(3)10-23(15-27)12-21(4)25-8-7-9-28(30)17-25/h7-11,14-19,21-22H,12-13H2,1-6H3
InChIKeySZSBEEUDZSWTAV-UHFFFAOYSA-N
MW435.05 g/mol
LogP8.47
Rot. Bonds8

About 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene

1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene (PubChem CID 137437964) has the molecular formula C29H35ClO and a molecular weight of 435.05 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene
PubChem CID137437964
Molecular FormulaC29H35ClO
Molecular Weight435.05 g/mol
Exact Mass434.24
IUPAC Name1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene
SMILESCOc1cc(CC(C)c2cc(C)cc(CC(C)c3cccc(Cl)c3)c2)cc(C(C)C)c1
InChIInChI=1S/C29H35ClO/c1-19(2)26-14-24(16-29(18-26)31-6)13-22(5)27-11-20(3)10-23(15-27)12-21(4)25-8-7-9-28(30)17-25/h7-11,14-19,21-22H,12-13H2,1-6H3
InChIKeySZSBEEUDZSWTAV-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.05
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methoxy-5-propan-2-ylphenyl)propan-2-amine
CID 117296829
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
1-(3-chlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 43078961
(1R)-2-(3,5-dimethylphenyl)-1-(3-methoxyphenyl)ethanamine
CID 93461868
2-(3-methoxy-5-propan-2-ylphenyl)ethanol
CID 71373713
1-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)propyl]benzene
CID 155096208
2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal
CID 174692002
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(4-methoxyphenyl)propan-2-amine
CID 81362729
2-(3-methoxy-5-methylphenyl)propan-1-amine
CID 83696098
(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
CID 67671579

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene?
The IUPAC name of 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene (CID 137437964) is 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene.
What is the SMILES notation for 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene?
The canonical SMILES for 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene is COc1cc(CC(C)c2cc(C)cc(CC(C)c3cccc(Cl)c3)c2)cc(C(C)C)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene?
The InChIKey is SZSBEEUDZSWTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClO/c1-19(2)26-14-24(16-29(18-26)31-6)13-22(5)27-11-20(3)10-23(15-27)12-21(4)25-8-7-9-28(30)17-25/h7-11,14-19,21-22H,12-13H2,1-6H3.
What are the key properties of 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene?
1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene has a molecular weight of 435.05 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene is sourced from PubChem (CID 137437964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).