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

C27H21ClFN3O3 — CID 72513793

IUPAC4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
SMILESO=C(NN=Cc1ccc(C(=O)NCCc2ccc(F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H21ClFN3O3/c28-24-15-18(8-12-25(24)33)26(34)32-31-16-19-7-11-23(22-4-2-1-3-21(19)22)27(35)30-14-13-17-5-9-20(29)10-6-17/h1-12,15-16,33H,13-14H2,(H,30,35)(H,32,34)
InChIKeyCIDMRYKEUOKCJW-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.07
Rot. Bonds7

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

4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide (PubChem CID 72513793) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
PubChem CID72513793
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
SMILESO=C(NN=Cc1ccc(C(=O)NCCc2ccc(F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H21ClFN3O3/c28-24-15-18(8-12-25(24)33)26(34)32-31-16-19-7-11-23(22-4-2-1-3-21(19)22)27(35)30-14-13-17-5-9-20(29)10-6-17/h1-12,15-16,33H,13-14H2,(H,30,35)(H,32,34)
InChIKeyCIDMRYKEUOKCJW-UHFFFAOYSA-N
XLogP5.07
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.07
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-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide
CID 72513905
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-[[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
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide (CID 72513793) is 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide is O=C(NN=Cc1ccc(C(=O)NCCc2ccc(F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide?
The InChIKey is CIDMRYKEUOKCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c28-24-15-18(8-12-25(24)33)26(34)32-31-16-19-7-11-23(22-4-2-1-3-21(19)22)27(35)30-14-13-17-5-9-20(29)10-6-17/h1-12,15-16,33H,13-14H2,(H,30,35)(H,32,34).
What are the key properties of 4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide?
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide has a molecular weight of 489.93 g/mol, XLogP of 5.07, 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-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 72513793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).