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

C24H22ClNO3 — CID 101042832

IUPAC(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
SMILESCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H22ClNO3/c1-2-3-15-28-22-13-7-18(8-14-22)17-26-21-11-9-19(10-12-21)24(27)29-23-6-4-5-20(25)16-23/h4-14,16-17H,2-3,15H2,1H3/b26-17+
InChIKeyVTQLKYIPLSPWFP-YZSQISJMSA-N
MW407.90 g/mol
LogP6.49
Rot. Bonds8

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

(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate (PubChem CID 101042832) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
PubChem CID101042832
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
SMILESCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H22ClNO3/c1-2-3-15-28-22-13-7-18(8-14-22)17-26-21-11-9-19(10-12-21)24(27)29-23-6-4-5-20(25)16-23/h4-14,16-17H,2-3,15H2,1H3/b26-17+
InChIKeyVTQLKYIPLSPWFP-YZSQISJMSA-N
XLogP6.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 56.49
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'}

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Related Compounds

(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 101042830
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[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-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate?
The IUPAC name of (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate (CID 101042832) is (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate is CCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate?
The InChIKey is VTQLKYIPLSPWFP-YZSQISJMSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-2-3-15-28-22-13-7-18(8-14-22)17-26-21-11-9-19(10-12-21)24(27)29-23-6-4-5-20(25)16-23/h4-14,16-17H,2-3,15H2,1H3/b26-17+.
What are the key properties of (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate?
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate has a molecular weight of 407.90 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101042832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).