tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate

C29H40O4S — CID 18363186

IUPACtert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
SMILESCOc1cc(SC(CCCCc2ccccc2)CC(=O)OC(C)(C)C)ccc1OC1CCCC1
InChIInChI=1S/C29H40O4S/c1-29(2,3)33-28(30)21-24(17-11-8-14-22-12-6-5-7-13-22)34-25-18-19-26(27(20-25)31-4)32-23-15-9-10-16-23/h5-7,12-13,18-20,23-24H,8-11,14-17,21H2,1-4H3
InChIKeyMIIAMMHOXYIUCD-UHFFFAOYSA-N
MW484.70 g/mol
LogP7.62
Rot. Bonds12

About tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate

tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate (PubChem CID 18363186) has the molecular formula C29H40O4S and a molecular weight of 484.70 g/mol. Its IUPAC name is tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
PubChem CID18363186
Molecular FormulaC29H40O4S
Molecular Weight484.70 g/mol
Exact Mass484.26
IUPAC Nametert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
SMILESCOc1cc(SC(CCCCc2ccccc2)CC(=O)OC(C)(C)C)ccc1OC1CCCC1
InChIInChI=1S/C29H40O4S/c1-29(2,3)33-28(30)21-24(17-11-8-14-22-12-6-5-7-13-22)34-25-18-19-26(27(20-25)31-4)32-23-15-9-10-16-23/h5-7,12-13,18-20,23-24H,8-11,14-17,21H2,1-4H3
InChIKeyMIIAMMHOXYIUCD-UHFFFAOYSA-N
XLogP7.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
CID 10670305
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 18363145
3-(4-cyclopentyloxy-3-methoxyphenyl)sulfonyl-N-hydroxy-7-phenylheptanamide
CID 23061656
(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 57151533
amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
7-phenyl-3-phenylsulfanylheptanoic acid
CID 18790157
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 70096559
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
tert-butyl N-[2-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]carbamate
CID 19707495
tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 67291780
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate?
The IUPAC name of tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate (CID 18363186) is tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate.
What is the SMILES notation for tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate?
The canonical SMILES for tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate is COc1cc(SC(CCCCc2ccccc2)CC(=O)OC(C)(C)C)ccc1OC1CCCC1.
What is the InChIKey of tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate?
The InChIKey is MIIAMMHOXYIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4S/c1-29(2,3)33-28(30)21-24(17-11-8-14-22-12-6-5-7-13-22)34-25-18-19-26(27(20-25)31-4)32-23-15-9-10-16-23/h5-7,12-13,18-20,23-24H,8-11,14-17,21H2,1-4H3.
What are the key properties of tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate?
tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate has a molecular weight of 484.70 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate is sourced from PubChem (CID 18363186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).