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

C18H17NO4 — CID 45426859

IUPAC4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCOc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-23-16-6-4-3-5-13(16)9-12-17(20)19-15-10-7-14(8-11-15)18(21)22/h3-12H,2H2,1H3,(H,19,20)(H,21,22)/b12-9+
InChIKeyOCFUNCBLRNAWHQ-FMIVXFBMSA-N
MW311.34 g/mol
LogP3.44
Rot. Bonds6

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

4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 45426859) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID45426859
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCOc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-23-16-6-4-3-5-13(16)9-12-17(20)19-15-10-7-14(8-11-15)18(21)22/h3-12H,2H2,1H3,(H,19,20)(H,21,22)/b12-9+
InChIKeyOCFUNCBLRNAWHQ-FMIVXFBMSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.44
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)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
4-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789686
3-(2-ethoxyphenyl)-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 55906040
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
(E)-N-(2,6-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 51158911
4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 175323224
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
3-(2-propoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 4089230

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 45426859) is 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid is CCOc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is OCFUNCBLRNAWHQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-16-6-4-3-5-13(16)9-12-17(20)19-15-10-7-14(8-11-15)18(21)22/h3-12H,2H2,1H3,(H,19,20)(H,21,22)/b12-9+.
What are the key properties of 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 45426859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).