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

C27H18ClF4N3O3 — CID 72514528

IUPAC4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
SMILESO=C(NN=Cc1ccc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H18ClF4N3O3/c28-22-12-16(7-10-24(22)36)25(37)35-34-14-17-6-8-20(19-4-2-1-3-18(17)19)26(38)33-13-15-5-9-23(29)21(11-15)27(30,31)32/h1-12,14,36H,13H2,(H,33,38)(H,35,37)
InChIKeyRDDZMMYJLXWCSQ-UHFFFAOYSA-N
MW543.90 g/mol
LogP6.05
Rot. Bonds6

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

4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide (PubChem CID 72514528) has the molecular formula C27H18ClF4N3O3 and a molecular weight of 543.90 g/mol. Its IUPAC name is 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
PubChem CID72514528
Molecular FormulaC27H18ClF4N3O3
Molecular Weight543.90 g/mol
Exact Mass543.10
IUPAC Name4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
SMILESO=C(NN=Cc1ccc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H18ClF4N3O3/c28-22-12-16(7-10-24(22)36)25(37)35-34-14-17-6-8-20(19-4-2-1-3-18(17)19)26(38)33-13-15-5-9-23(29)21(11-15)27(30,31)32/h1-12,14,36H,13H2,(H,33,38)(H,35,37)
InChIKeyRDDZMMYJLXWCSQ-UHFFFAOYSA-N
XLogP6.05
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 56.05
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

N-[(2-chloro-4-fluorophenyl)methyl]-4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxamide
CID 72514100
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
CID 72513793
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide
CID 72513905
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(2-ethoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 59092582
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-methyl-N-(naphthalen-1-ylmethyl)naphthalene-1-carboxamide
CID 59092095
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-(2-hydroxy-2-phenylethyl)-N-methylnaphthalene-1-carboxamide
CID 59091707

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide (CID 72514528) is 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide is O=C(NN=Cc1ccc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
The InChIKey is RDDZMMYJLXWCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF4N3O3/c28-22-12-16(7-10-24(22)36)25(37)35-34-14-17-6-8-20(19-4-2-1-3-18(17)19)26(38)33-13-15-5-9-23(29)21(11-15)27(30,31)32/h1-12,14,36H,13H2,(H,33,38)(H,35,37).
What are the key properties of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide has a molecular weight of 543.90 g/mol, XLogP of 6.05, 6 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 72514528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).