[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C18H14ClFO4 — CID 7628193

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2cccc(F)c2)cc1Cl
InChIInChI=1S/C18H14ClFO4/c1-23-17-7-6-13(10-15(17)19)16(21)11-24-18(22)8-5-12-3-2-4-14(20)9-12/h2-10H,11H2,1H3/b8-5+
InChIKeyPSQYLKSGFIHFTP-VMPITWQZSA-N
MW348.76 g/mol
LogP3.93
Rot. Bonds6

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7628193) has the molecular formula C18H14ClFO4 and a molecular weight of 348.76 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7628193
Molecular FormulaC18H14ClFO4
Molecular Weight348.76 g/mol
Exact Mass348.06
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2cccc(F)c2)cc1Cl
InChIInChI=1S/C18H14ClFO4/c1-23-17-7-6-13(10-15(17)19)16(21)11-24-18(22)8-5-12-3-2-4-14(20)9-12/h2-10H,11H2,1H3/b8-5+
InChIKeyPSQYLKSGFIHFTP-VMPITWQZSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665483
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8506078
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952468
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790742
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726693
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7628193) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2cccc(F)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is PSQYLKSGFIHFTP-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14ClFO4/c1-23-17-7-6-13(10-15(17)19)16(21)11-24-18(22)8-5-12-3-2-4-14(20)9-12/h2-10H,11H2,1H3/b8-5+.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 348.76 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7628193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).