4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide

C28H21ClF3N3O3 — CID 72513905

IUPAC4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide
SMILESO=C(NN=Cc1ccc(C(=O)NCCc2cccc(C(F)(F)F)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C28H21ClF3N3O3/c29-24-15-18(9-11-25(24)36)26(37)35-34-16-19-8-10-23(22-7-2-1-6-21(19)22)27(38)33-13-12-17-4-3-5-20(14-17)28(30,31)32/h1-11,14-16,36H,12-13H2,(H,33,38)(H,35,37)
InChIKeyWGPOIBQCTDJECG-UHFFFAOYSA-N
MW539.94 g/mol
LogP5.95
Rot. Bonds7

About 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide

4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide (PubChem CID 72513905) has the molecular formula C28H21ClF3N3O3 and a molecular weight of 539.94 g/mol. Its IUPAC name is 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide
PubChem CID72513905
Molecular FormulaC28H21ClF3N3O3
Molecular Weight539.94 g/mol
Exact Mass539.12
IUPAC Name4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide
SMILESO=C(NN=Cc1ccc(C(=O)NCCc2cccc(C(F)(F)F)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C28H21ClF3N3O3/c29-24-15-18(9-11-25(24)36)26(37)35-34-16-19-8-10-23(22-7-2-1-6-21(19)22)27(38)33-13-12-17-4-3-5-20(14-17)28(30,31)32/h1-11,14-16,36H,12-13H2,(H,33,38)(H,35,37)
InChIKeyWGPOIBQCTDJECG-UHFFFAOYSA-N
XLogP5.95
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.94
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
CID 72513793
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 72514528
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(2-ethoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 59092582
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[(2-chloro-4-fluorophenyl)methyl]-4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxamide
CID 72514100
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-methyl-N-(naphthalen-1-ylmethyl)naphthalene-1-carboxamide
CID 59092095
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 91495796
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide (CID 72513905) is 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide is O=C(NN=Cc1ccc(C(=O)NCCc2cccc(C(F)(F)F)c2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide?
The InChIKey is WGPOIBQCTDJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O3/c29-24-15-18(9-11-25(24)36)26(37)35-34-16-19-8-10-23(22-7-2-1-6-21(19)22)27(38)33-13-12-17-4-3-5-20(14-17)28(30,31)32/h1-11,14-16,36H,12-13H2,(H,33,38)(H,35,37).
What are the key properties of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide?
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide has a molecular weight of 539.94 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 72513905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).