methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate

C17H14ClNO4 — CID 84552416

IUPACmethyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C17H14ClNO4/c1-23-17(22)12-5-8-14(18)15(10-12)19-16(21)9-4-11-2-6-13(20)7-3-11/h2-10,20H,1H3,(H,19,21)/b9-4+
InChIKeyGIWUVSMWIKCHKK-RUDMXATFSA-N
MW331.76 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate

methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 84552416) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID84552416
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C17H14ClNO4/c1-23-17(22)12-5-8-14(18)15(10-12)19-16(21)9-4-11-2-6-13(20)7-3-11/h2-10,20H,1H3,(H,19,21)/b9-4+
InChIKeyGIWUVSMWIKCHKK-RUDMXATFSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 8909985
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 3391251
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 29454929
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43408056
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate (CID 84552416) is methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(O)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is GIWUVSMWIKCHKK-RUDMXATFSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-23-17(22)12-5-8-14(18)15(10-12)19-16(21)9-4-11-2-6-13(20)7-3-11/h2-10,20H,1H3,(H,19,21)/b9-4+.
What are the key properties of methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 331.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 84552416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).