N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C21H18FN3O3 — CID 8022864

IUPACN-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESC/C(CC(=O)Nc1ccc(F)cc1)=N/NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C21H18FN3O3/c1-13(10-20(27)23-17-8-6-16(22)7-9-17)24-25-21(28)18-11-14-4-2-3-5-15(14)12-19(18)26/h2-9,11-12,26H,10H2,1H3,(H,23,27)(H,25,28)/b24-13-
InChIKeyWJPFVXFUPLRWBR-CFRMEGHHSA-N
MW379.39 g/mol
LogP3.82
Rot. Bonds5

About N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 8022864) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID8022864
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC NameN-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESC/C(CC(=O)Nc1ccc(F)cc1)=N/NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C21H18FN3O3/c1-13(10-20(27)23-17-8-6-16(22)7-9-17)24-25-21(28)18-11-14-4-2-3-5-15(14)12-19(18)26/h2-9,11-12,26H,10H2,1H3,(H,23,27)(H,25,28)/b24-13-
InChIKeyWJPFVXFUPLRWBR-CFRMEGHHSA-N
XLogP3.82
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
N-(4-fluorophenyl)-3-[(2-phenoxyacetyl)hydrazinylidene]butanamide
CID 15945779
(3Z)-N-(4-fluorophenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6379598
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371304
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
5-chloro-N-[[4-(4-ethoxyanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3129907

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 8022864) is N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is C/C(CC(=O)Nc1ccc(F)cc1)=N/NC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is WJPFVXFUPLRWBR-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-13(10-20(27)23-17-8-6-16(22)7-9-17)24-25-21(28)18-11-14-4-2-3-5-15(14)12-19(18)26/h2-9,11-12,26H,10H2,1H3,(H,23,27)(H,25,28)/b24-13-.
What are the key properties of N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 8022864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).