dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate

C19H16FNO5 — CID 1358416

IUPACdimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C=Cc2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16FNO5/c1-25-18(23)13-9-14(19(24)26-2)11-16(10-13)21-17(22)8-5-12-3-6-15(20)7-4-12/h3-11H,1-2H3,(H,21,22)
InChIKeyVIRVEPYXXMRHQZ-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.05
Rot. Bonds5

About dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate (PubChem CID 1358416) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
PubChem CID1358416
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Namedimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C=Cc2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16FNO5/c1-25-18(23)13-9-14(19(24)26-2)11-16(10-13)21-17(22)8-5-12-3-6-15(20)7-4-12/h3-11H,1-2H3,(H,21,22)
InChIKeyVIRVEPYXXMRHQZ-UHFFFAOYSA-N
XLogP3.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate (CID 1358416) is dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C=Cc2ccc(F)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate?
The InChIKey is VIRVEPYXXMRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-25-18(23)13-9-14(19(24)26-2)11-16(10-13)21-17(22)8-5-12-3-6-15(20)7-4-12/h3-11H,1-2H3,(H,21,22).
What are the key properties of dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate has a molecular weight of 357.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1358416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).