3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid

C19H17N3O4 — CID 108816306

IUPAC3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid
SMILESCCOc1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H17N3O4/c1-2-26-17-9-4-3-8-16(17)21-12-14(11-20)18(23)22-15-7-5-6-13(10-15)19(24)25/h3-10,12,21H,2H2,1H3,(H,22,23)(H,24,25)/b14-12-
InChIKeyICQDWGRAIYMZAD-OWBHPGMISA-N
MW351.36 g/mol
LogP3.24
Rot. Bonds7

About 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816306) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108816306
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid
SMILESCCOc1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H17N3O4/c1-2-26-17-9-4-3-8-16(17)21-12-14(11-20)18(23)22-15-7-5-6-13(10-15)19(24)25/h3-10,12,21H,2H2,1H3,(H,22,23)(H,24,25)/b14-12-
InChIKeyICQDWGRAIYMZAD-OWBHPGMISA-N
XLogP3.24
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108860536
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849772
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108823764
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid (CID 108816306) is 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid is CCOc1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ICQDWGRAIYMZAD-OWBHPGMISA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-26-17-9-4-3-8-16(17)21-12-14(11-20)18(23)22-15-7-5-6-13(10-15)19(24)25/h3-10,12,21H,2H2,1H3,(H,22,23)(H,24,25)/b14-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).