3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid

C25H32O4S — CID 18363145

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
SMILESCOc1ccc(SC(CCCCc2ccccc2)CC(=O)O)cc1OC1CCCC1
InChIInChI=1S/C25H32O4S/c1-28-23-16-15-22(17-24(23)29-20-12-6-7-13-20)30-21(18-25(26)27)14-8-5-11-19-9-3-2-4-10-19/h2-4,9-10,15-17,20-21H,5-8,11-14,18H2,1H3,(H,26,27)
InChIKeyJIYDUKROJJYERJ-UHFFFAOYSA-N
MW428.59 g/mol
LogP6.36
Rot. Bonds12

About 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid

3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid (PubChem CID 18363145) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
PubChem CID18363145
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
SMILESCOc1ccc(SC(CCCCc2ccccc2)CC(=O)O)cc1OC1CCCC1
InChIInChI=1S/C25H32O4S/c1-28-23-16-15-22(17-24(23)29-20-12-6-7-13-20)30-21(18-25(26)27)14-8-5-11-19-9-3-2-4-10-19/h2-4,9-10,15-17,20-21H,5-8,11-14,18H2,1H3,(H,26,27)
InChIKeyJIYDUKROJJYERJ-UHFFFAOYSA-N
XLogP6.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
CID 18363186
7-phenyl-3-phenylsulfanylheptanoic acid
CID 18790157
(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 57151533
3-(4-cyclopentyloxy-3-methoxyphenyl)sulfonyl-N-hydroxy-7-phenylheptanamide
CID 23061656
amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 120512153
N-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 110194127
1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]hexanoic acid
CID 120537921
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
methyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethyl]benzoate
CID 23222832
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid (CID 18363145) is 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid is COc1ccc(SC(CCCCc2ccccc2)CC(=O)O)cc1OC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
The InChIKey is JIYDUKROJJYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S/c1-28-23-16-15-22(17-24(23)29-20-12-6-7-13-20)30-21(18-25(26)27)14-8-5-11-19-9-3-2-4-10-19/h2-4,9-10,15-17,20-21H,5-8,11-14,18H2,1H3,(H,26,27).
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid has a molecular weight of 428.59 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid is sourced from PubChem (CID 18363145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).