(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate

C22H18ClNO3 — CID 101042830

IUPAC(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate
SMILESCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H18ClNO3/c1-2-26-20-12-6-16(7-13-20)15-24-19-10-8-17(9-11-19)22(25)27-21-5-3-4-18(23)14-21/h3-15H,2H2,1H3/b24-15+
InChIKeyFCXMBJXIOMDRCY-BUVRLJJBSA-N
MW379.84 g/mol
LogP5.71
Rot. Bonds6

About (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate

(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate (PubChem CID 101042830) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate
PubChem CID101042830
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate
SMILESCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H18ClNO3/c1-2-26-20-12-6-16(7-13-20)15-24-19-10-8-17(9-11-19)22(25)27-21-5-3-4-18(23)14-21/h3-15H,2H2,1H3/b24-15+
InChIKeyFCXMBJXIOMDRCY-BUVRLJJBSA-N
XLogP5.71
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
CID 100918052
[4-[(4-chlorophenyl)iminomethyl]phenyl] benzoate
CID 691027
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate?
The IUPAC name of (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate (CID 101042830) is (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate is CCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate?
The InChIKey is FCXMBJXIOMDRCY-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-2-26-20-12-6-16(7-13-20)15-24-19-10-8-17(9-11-19)22(25)27-21-5-3-4-18(23)14-21/h3-15H,2H2,1H3/b24-15+.
What are the key properties of (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate?
(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate has a molecular weight of 379.84 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101042830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).