[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate

C25H24ClNO3 — CID 4071198

IUPAC[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H24ClNO3/c1-2-3-4-17-29-23-13-7-20(8-14-23)25(28)30-24-15-11-22(12-16-24)27-18-19-5-9-21(26)10-6-19/h5-16,18H,2-4,17H2,1H3/b27-18+
InChIKeyLQBDNIAFEFTHHV-OVVQPSECSA-N
MW421.92 g/mol
LogP6.88
Rot. Bonds9

About [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate

[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate (PubChem CID 4071198) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
PubChem CID4071198
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H24ClNO3/c1-2-3-4-17-29-23-13-7-20(8-14-23)25(28)30-24-15-11-22(12-16-24)27-18-19-5-9-21(26)10-6-19/h5-16,18H,2-4,17H2,1H3/b27-18+
InChIKeyLQBDNIAFEFTHHV-OVVQPSECSA-N
XLogP6.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.88
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

[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-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate (CID 4071198) is [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
The InChIKey is LQBDNIAFEFTHHV-OVVQPSECSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-2-3-4-17-29-23-13-7-20(8-14-23)25(28)30-24-15-11-22(12-16-24)27-18-19-5-9-21(26)10-6-19/h5-16,18H,2-4,17H2,1H3/b27-18+.
What are the key properties of [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate has a molecular weight of 421.92 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 4071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).