[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C25H16BrClN2O4 — CID 6082005

IUPAC[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1/C=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(Cl)cc1
InChIInChI=1S/C25H16BrClN2O4/c26-19-7-10-23(33-25(32)15-5-8-20(27)9-6-15)18(11-19)14-28-29-24(31)21-12-16-3-1-2-4-17(16)13-22(21)30/h1-14,30H,(H,29,31)/b28-14-
InChIKeyYSCKSBYOVOLQNO-MUXKCCDJSA-N
MW523.77 g/mol
LogP5.94
Rot. Bonds5

About [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6082005) has the molecular formula C25H16BrClN2O4 and a molecular weight of 523.77 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6082005
Molecular FormulaC25H16BrClN2O4
Molecular Weight523.77 g/mol
Exact Mass522.00
IUPAC Name[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1/C=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(Cl)cc1
InChIInChI=1S/C25H16BrClN2O4/c26-19-7-10-23(33-25(32)15-5-8-20(27)9-6-15)18(11-19)14-28-29-24(31)21-12-16-3-1-2-4-17(16)13-22(21)30/h1-14,30H,(H,29,31)/b28-14-
InChIKeyYSCKSBYOVOLQNO-MUXKCCDJSA-N
XLogP5.94
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3807388
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5029518
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3819577
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6082005) is [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(Br)cc1/C=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is YSCKSBYOVOLQNO-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H16BrClN2O4/c26-19-7-10-23(33-25(32)15-5-8-20(27)9-6-15)18(11-19)14-28-29-24(31)21-12-16-3-1-2-4-17(16)13-22(21)30/h1-14,30H,(H,29,31)/b28-14-.
What are the key properties of [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 523.77 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6082005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).