4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid

C17H11Cl2N3O3 — CID 108823169

IUPAC4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11Cl2N3O3/c18-12-3-6-15(14(19)7-12)21-9-11(8-20)16(23)22-13-4-1-10(2-5-13)17(24)25/h1-7,9,21H,(H,22,23)(H,24,25)/b11-9-
InChIKeyXESCLAKDNDEOGC-LUAWRHEFSA-N
MW376.20 g/mol
LogP4.15
Rot. Bonds5

About 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823169) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823169
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11Cl2N3O3/c18-12-3-6-15(14(19)7-12)21-9-11(8-20)16(23)22-13-4-1-10(2-5-13)17(24)25/h1-7,9,21H,(H,22,23)(H,24,25)/b11-9-
InChIKeyXESCLAKDNDEOGC-LUAWRHEFSA-N
XLogP4.15
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823448
4-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819210
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108815960
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid (CID 108823169) is 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is XESCLAKDNDEOGC-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c18-12-3-6-15(14(19)7-12)21-9-11(8-20)16(23)22-13-4-1-10(2-5-13)17(24)25/h1-7,9,21H,(H,22,23)(H,24,25)/b11-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 376.20 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).