[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate

C26H21NO2 — CID 4540846

IUPAC[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1C
InChIInChI=1S/C26H21NO2/c1-18-10-13-22(16-19(18)2)27-17-20-11-14-23(15-12-20)29-26(28)25-9-5-7-21-6-3-4-8-24(21)25/h3-17H,1-2H3/b27-17+
InChIKeyDVHZROCPVNJJMI-WPWMEQJKSA-N
MW379.46 g/mol
LogP6.43
Rot. Bonds4

About [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate

[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate (PubChem CID 4540846) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
PubChem CID4540846
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1C
InChIInChI=1S/C26H21NO2/c1-18-10-13-22(16-19(18)2)27-17-20-11-14-23(15-12-20)29-26(28)25-9-5-7-21-6-3-4-8-24(21)25/h3-17H,1-2H3/b27-17+
InChIKeyDVHZROCPVNJJMI-WPWMEQJKSA-N
XLogP6.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.43
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-[(4-bromophenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
CID 4518854
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 4090058
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6030741
[4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3667207
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 5006155
[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
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264
2-[4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126222360
[4-[[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3499826
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6271935
2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid
CID 126205614

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate (CID 4540846) is [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate is Cc1ccc(/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is DVHZROCPVNJJMI-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H21NO2/c1-18-10-13-22(16-19(18)2)27-17-20-11-14-23(15-12-20)29-26(28)25-9-5-7-21-6-3-4-8-24(21)25/h3-17H,1-2H3/b27-17+.
What are the key properties of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate?
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 4540846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).