methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate

C18H16FNO3 — CID 36928861

IUPACmethyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H16FNO3/c1-12-11-14(18(22)23-2)6-9-16(12)20-17(21)10-5-13-3-7-15(19)8-4-13/h3-11H,1-2H3,(H,20,21)/b10-5+
InChIKeyWOYRORINFALNSA-BJMVGYQFSA-N
MW313.33 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate

methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate (PubChem CID 36928861) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
PubChem CID36928861
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H16FNO3/c1-12-11-14(18(22)23-2)6-9-16(12)20-17(21)10-5-13-3-7-15(19)8-4-13/h3-11H,1-2H3,(H,20,21)/b10-5+
InChIKeyWOYRORINFALNSA-BJMVGYQFSA-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-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
3-(4-fluorophenyl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)prop-2-enamide
CID 78905878
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
3-(4-fluorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4543242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate (CID 36928861) is methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate?
The InChIKey is WOYRORINFALNSA-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-12-11-14(18(22)23-2)6-9-16(12)20-17(21)10-5-13-3-7-15(19)8-4-13/h3-11H,1-2H3,(H,20,21)/b10-5+.
What are the key properties of methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate?
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate 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-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 36928861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).