[4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate

C24H16BrNO2 — CID 4518854

IUPAC[4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H16BrNO2/c25-19-10-12-20(13-11-19)26-16-17-8-14-21(15-9-17)28-24(27)23-7-3-5-18-4-1-2-6-22(18)23/h1-16H/b26-16+
InChIKeyRKHKMGBHAZFGNB-WGOQTCKBSA-N
MW430.30 g/mol
LogP6.57
Rot. Bonds4

About [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate

[4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate (PubChem CID 4518854) has the molecular formula C24H16BrNO2 and a molecular weight of 430.30 g/mol. Its IUPAC name is [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
PubChem CID4518854
Molecular FormulaC24H16BrNO2
Molecular Weight430.30 g/mol
Exact Mass429.04
IUPAC Name[4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H16BrNO2/c25-19-10-12-20(13-11-19)26-16-17-8-14-21(15-9-17)28-24(27)23-7-3-5-18-4-1-2-6-22(18)23/h1-16H/b26-16+
InChIKeyRKHKMGBHAZFGNB-WGOQTCKBSA-N
XLogP6.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
CID 4540846
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 4090058
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
N-[(4-bromophenyl)methylideneamino]naphthalene-1-carboxamide
CID 1377406
[4-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 6291991
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[4-[(4-chlorophenyl)iminomethyl]phenyl] benzoate
CID 691027
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3481729
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
CID 3677124

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate (CID 4518854) is [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate is O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1cccc2ccccc12.
What is the InChIKey of [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is RKHKMGBHAZFGNB-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H16BrNO2/c25-19-10-12-20(13-11-19)26-16-17-8-14-21(15-9-17)28-24(27)23-7-3-5-18-4-1-2-6-22(18)23/h1-16H/b26-16+.
What are the key properties of [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
[4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 430.30 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 4518854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).