[3-(2-chlorophenyl)prop-2-enoylamino] benzoate

C16H12ClNO3 — CID 91050656

IUPAC[3-(2-chlorophenyl)prop-2-enoylamino] benzoate
SMILESO=C(C=Cc1ccccc1Cl)NOC(=O)c1ccccc1
InChIInChI=1S/C16H12ClNO3/c17-14-9-5-4-6-12(14)10-11-15(19)18-21-16(20)13-7-2-1-3-8-13/h1-11H,(H,18,19)
InChIKeyHJWWJSPTMLDALJ-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.24
Rot. Bonds3

About [3-(2-chlorophenyl)prop-2-enoylamino] benzoate

[3-(2-chlorophenyl)prop-2-enoylamino] benzoate (PubChem CID 91050656) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is [3-(2-chlorophenyl)prop-2-enoylamino] benzoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)prop-2-enoylamino] benzoate
PubChem CID91050656
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name[3-(2-chlorophenyl)prop-2-enoylamino] benzoate
SMILESO=C(C=Cc1ccccc1Cl)NOC(=O)c1ccccc1
InChIInChI=1S/C16H12ClNO3/c17-14-9-5-4-6-12(14)10-11-15(19)18-21-16(20)13-7-2-1-3-8-13/h1-11H,(H,18,19)
InChIKeyHJWWJSPTMLDALJ-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
(2,6-dichloroanilino) benzoate
CID 174870621
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)prop-2-enoylamino] benzoate?
The IUPAC name of [3-(2-chlorophenyl)prop-2-enoylamino] benzoate (CID 91050656) is [3-(2-chlorophenyl)prop-2-enoylamino] benzoate.
What is the SMILES notation for [3-(2-chlorophenyl)prop-2-enoylamino] benzoate?
The canonical SMILES for [3-(2-chlorophenyl)prop-2-enoylamino] benzoate is O=C(C=Cc1ccccc1Cl)NOC(=O)c1ccccc1.
What is the InChIKey of [3-(2-chlorophenyl)prop-2-enoylamino] benzoate?
The InChIKey is HJWWJSPTMLDALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-14-9-5-4-6-12(14)10-11-15(19)18-21-16(20)13-7-2-1-3-8-13/h1-11H,(H,18,19).
What are the key properties of [3-(2-chlorophenyl)prop-2-enoylamino] benzoate?
[3-(2-chlorophenyl)prop-2-enoylamino] benzoate has a molecular weight of 301.73 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)prop-2-enoylamino] benzoate is sourced from PubChem (CID 91050656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).