[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate

C17H14O4S — CID 145350914

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(S)cc2)cc1
InChIInChI=1S/C17H14O4S/c1-20-16(18)11-4-12-2-7-14(8-3-12)21-17(19)13-5-9-15(22)10-6-13/h2-11,22H,1H3/b11-4+
InChIKeyUCWFPQQKEVZZAX-NYYWCZLTSA-N
MW314.36 g/mol
LogP3.38
Rot. Bonds4

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate (PubChem CID 145350914) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
PubChem CID145350914
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(S)cc2)cc1
InChIInChI=1S/C17H14O4S/c1-20-16(18)11-4-12-2-7-14(8-3-12)21-17(19)13-5-9-15(22)10-6-13/h2-11,22H,1H3/b11-4+
InChIKeyUCWFPQQKEVZZAX-NYYWCZLTSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 158937132
CID 158937132
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate
CID 131993878
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
CID 20716709
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-ethenylbenzoate
CID 102244216
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate (CID 145350914) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(S)cc2)cc1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?
The InChIKey is UCWFPQQKEVZZAX-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H14O4S/c1-20-16(18)11-4-12-2-7-14(8-3-12)21-17(19)13-5-9-15(22)10-6-13/h2-11,22H,1H3/b11-4+.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate has a molecular weight of 314.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate is sourced from PubChem (CID 145350914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).