2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid

C18H17NO3 — CID 23292276

IUPAC2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H17NO3/c1-12-7-9-14(10-8-12)11-13(2)17(20)19-16-6-4-3-5-15(16)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-11+
InChIKeyZDAKXKVOYJSZSH-ACCUITESSA-N
MW295.34 g/mol
LogP3.74
Rot. Bonds4

About 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292276) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292276
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H17NO3/c1-12-7-9-14(10-8-12)11-13(2)17(20)19-16-6-4-3-5-15(16)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-11+
InChIKeyZDAKXKVOYJSZSH-ACCUITESSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.74
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)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
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-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid
CID 139795518
2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 71299863
4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292207

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid (CID 23292276) is 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ZDAKXKVOYJSZSH-ACCUITESSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-7-9-14(10-8-12)11-13(2)17(20)19-16-6-4-3-5-15(16)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-11+.
What are the key properties of 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).