(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate

C28H30ClNO3 — CID 101042828

IUPAC(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C28H30ClNO3/c1-2-3-4-5-6-9-20-32-25-18-12-22(13-19-25)21-30-24-16-14-23(15-17-24)28(31)33-27-11-8-7-10-26(27)29/h7-8,10-19,21H,2-6,9,20H2,1H3/b30-21+
InChIKeyLXBDZVMMHDPIMK-MWAVMZGNSA-N
MW464.01 g/mol
LogP8.05
Rot. Bonds12

About (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate

(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate (PubChem CID 101042828) has the molecular formula C28H30ClNO3 and a molecular weight of 464.01 g/mol. Its IUPAC name is (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
PubChem CID101042828
Molecular FormulaC28H30ClNO3
Molecular Weight464.01 g/mol
Exact Mass463.19
IUPAC Name(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C28H30ClNO3/c1-2-3-4-5-6-9-20-32-25-18-12-22(13-19-25)21-30-24-16-14-23(15-17-24)28(31)33-27-11-8-7-10-26(27)29/h7-8,10-19,21H,2-6,9,20H2,1H3/b30-21+
InChIKeyLXBDZVMMHDPIMK-MWAVMZGNSA-N
XLogP8.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate?
The IUPAC name of (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate (CID 101042828) is (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate is CCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3Cl)cc2)cc1.
What is the InChIKey of (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate?
The InChIKey is LXBDZVMMHDPIMK-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H30ClNO3/c1-2-3-4-5-6-9-20-32-25-18-12-22(13-19-25)21-30-24-16-14-23(15-17-24)28(31)33-27-11-8-7-10-26(27)29/h7-8,10-19,21H,2-6,9,20H2,1H3/b30-21+.
What are the key properties of (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate?
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate has a molecular weight of 464.01 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101042828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).