methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate

C32H36O6S — CID 54377529

IUPACmethyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate
SMILESCOC(=O)CC[C@@H](C=CCc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccccc1C(=O)OC
InChIInChI=1S/C32H36O6S/c1-35-31(33)22-21-28(39-30-16-7-6-15-29(30)32(34)36-2)14-10-11-25-17-19-27(20-18-25)38-24-9-8-23-37-26-12-4-3-5-13-26/h3-7,10,12-20,28H,8-9,11,21-24H2,1-2H3/t28-/m1/s1
InChIKeyUXPBVICHIQGAHL-MUUNZHRXSA-N
MW548.70 g/mol
LogP6.92
Rot. Bonds16

About methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate

methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate (PubChem CID 54377529) has the molecular formula C32H36O6S and a molecular weight of 548.70 g/mol. Its IUPAC name is methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate
PubChem CID54377529
Molecular FormulaC32H36O6S
Molecular Weight548.70 g/mol
Exact Mass548.22
IUPAC Namemethyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate
SMILESCOC(=O)CC[C@@H](C=CCc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccccc1C(=O)OC
InChIInChI=1S/C32H36O6S/c1-35-31(33)22-21-28(39-30-16-7-6-15-29(30)32(34)36-2)14-10-11-25-17-19-27(20-18-25)38-24-9-8-23-37-26-12-4-3-5-13-26/h3-7,10,12-20,28H,8-9,11,21-24H2,1-2H3/t28-/m1/s1
InChIKeyUXPBVICHIQGAHL-MUUNZHRXSA-N
XLogP6.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate with MolForge

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Related Compounds

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CID 2324877
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
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1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
BAY-x-7195
CID 6442328
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
2-{[2-(4-Methoxyphenyl)-2-oxoethyl]sulfanyl}benzoic acid
CID 1539829
2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
4-{2-Oxo-3-[4-(4-phenyl-butylsulfanyl)-phenoxy]-propoxy}-benzoic acid
CID 44320336
2-(4-Butoxy-benzylidene)-benzo[b]thiophen-3-one
CID 1732631
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
6-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11213001
2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 24677423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate (CID 54377529) is methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate is COC(=O)CC[C@@H](C=CCc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate?
The InChIKey is UXPBVICHIQGAHL-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36O6S/c1-35-31(33)22-21-28(39-30-16-7-6-15-29(30)32(34)36-2)14-10-11-25-17-19-27(20-18-25)38-24-9-8-23-37-26-12-4-3-5-13-26/h3-7,10,12-20,28H,8-9,11,21-24H2,1-2H3/t28-/m1/s1.
What are the key properties of methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate?
methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate has a molecular weight of 548.70 g/mol, XLogP of 6.92, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate is sourced from PubChem (CID 54377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).