2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid

C17H14ClNO3 — CID 54488597

IUPAC2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESCC(=Cc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H14ClNO3/c1-11(9-12-5-4-6-13(18)10-12)16(20)19-15-8-3-2-7-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeyXUDLDBXNIBICKK-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.08
Rot. Bonds4

About 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid

2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (PubChem CID 54488597) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
PubChem CID54488597
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESCC(=Cc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H14ClNO3/c1-11(9-12-5-4-6-13(18)10-12)16(20)19-15-8-3-2-7-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeyXUDLDBXNIBICKK-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292190
2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 175799674
2-[[(E)-2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 146177777
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
(E)-N-(5-chloro-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 6261301
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18798104
4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292200

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (CID 54488597) is 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is CC(=Cc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The InChIKey is XUDLDBXNIBICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11(9-12-5-4-6-13(18)10-12)16(20)19-15-8-3-2-7-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid has a molecular weight of 315.76 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 54488597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).