tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate

C25H34O4S — CID 10670305

IUPACtert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
SMILESCOc1ccc(SC(CCCCc2ccccc2)CC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H34O4S/c1-25(2,3)29-24(26)18-20(14-10-9-13-19-11-7-6-8-12-19)30-21-15-16-22(27-4)23(17-21)28-5/h6-8,11-12,15-17,20H,9-10,13-14,18H2,1-5H3
InChIKeyKPBFGKWVMMSSBQ-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.31
Rot. Bonds11

About tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate

tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate (PubChem CID 10670305) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
PubChem CID10670305
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Nametert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
SMILESCOc1ccc(SC(CCCCc2ccccc2)CC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H34O4S/c1-25(2,3)29-24(26)18-20(14-10-9-13-19-11-7-6-8-12-19)30-21-15-16-22(27-4)23(17-21)28-5/h6-8,11-12,15-17,20H,9-10,13-14,18H2,1-5H3
InChIKeyKPBFGKWVMMSSBQ-UHFFFAOYSA-N
XLogP6.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.31
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-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
CID 18363186
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 18363145
amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 57151533
7-phenyl-3-phenylsulfanylheptanoic acid
CID 18790157
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
CID 172822587
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
CID 69490048
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate?
The IUPAC name of tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate (CID 10670305) is tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate?
The canonical SMILES for tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate is COc1ccc(SC(CCCCc2ccccc2)CC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate?
The InChIKey is KPBFGKWVMMSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4S/c1-25(2,3)29-24(26)18-20(14-10-9-13-19-11-7-6-8-12-19)30-21-15-16-22(27-4)23(17-21)28-5/h6-8,11-12,15-17,20H,9-10,13-14,18H2,1-5H3.
What are the key properties of tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate?
tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate has a molecular weight of 430.61 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate is sourced from PubChem (CID 10670305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).