methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate

C18H16FNO3 — CID 26710628

IUPACmethyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C18H16FNO3/c1-12-3-9-15(11-16(12)19)20-17(21)10-6-13-4-7-14(8-5-13)18(22)23-2/h3-11H,1-2H3,(H,20,21)/b10-6+
InChIKeyNTSUDDUOYRNFHC-UXBLZVDNSA-N
MW313.33 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 26710628) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID26710628
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C18H16FNO3/c1-12-3-9-15(11-16(12)19)20-17(21)10-6-13-4-7-14(8-5-13)18(22)23-2/h3-11H,1-2H3,(H,20,21)/b10-6+
InChIKeyNTSUDDUOYRNFHC-UXBLZVDNSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate (CID 26710628) is methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(C)c(F)c2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is NTSUDDUOYRNFHC-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-12-3-9-15(11-16(12)19)20-17(21)10-6-13-4-7-14(8-5-13)18(22)23-2/h3-11H,1-2H3,(H,20,21)/b10-6+.
What are the key properties of methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 313.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 26710628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).