(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid

C21H15ClN2O3 — CID 22148102

IUPAC(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(-c2ccccc2Cl)n1)NC(=O)c1ccccc1
InChIInChI=1S/C21H15ClN2O3/c22-17-11-5-4-10-16(17)18-12-6-9-15(23-18)13-19(21(26)27)24-20(25)14-7-2-1-3-8-14/h1-13H,(H,24,25)(H,26,27)/b19-13+
InChIKeyBCAQVLVQQUXMFV-CPNJWEJPSA-N
MW378.82 g/mol
LogP4.26
Rot. Bonds5

About (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid

(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 22148102) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid
PubChem CID22148102
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(-c2ccccc2Cl)n1)NC(=O)c1ccccc1
InChIInChI=1S/C21H15ClN2O3/c22-17-11-5-4-10-16(17)18-12-6-9-15(23-18)13-19(21(26)27)24-20(25)14-7-2-1-3-8-14/h1-13H,(H,24,25)(H,26,27)/b19-13+
InChIKeyBCAQVLVQQUXMFV-CPNJWEJPSA-N
XLogP4.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid
CID 22148264
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
(Z)-2-benzamido-3-(2-hydroxy-3-phenylphenyl)prop-2-enoic acid
CID 58631482
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 58631892
2-[(3-aminobenzoyl)amino]-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 76823927
(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148550
2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid
CID 91212836

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid (CID 22148102) is (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C(=C\c1cccc(-c2ccccc2Cl)n1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is BCAQVLVQQUXMFV-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c22-17-11-5-4-10-16(17)18-12-6-9-15(23-18)13-19(21(26)27)24-20(25)14-7-2-1-3-8-14/h1-13H,(H,24,25)(H,26,27)/b19-13+.
What are the key properties of (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid?
(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 378.82 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 22148102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).