[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate

C21H16ClNO4 — CID 136694209

IUPAC[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(Cl)c3)c(O)c2)cc1
InChIInChI=1S/C21H16ClNO4/c1-26-18-8-5-14(6-9-18)21(25)27-19-10-7-15(20(24)12-19)13-23-17-4-2-3-16(22)11-17/h2-13,24H,1H3/b23-13+
InChIKeyLUDNNOQGQRHDAT-YDZHTSKRSA-N
MW381.82 g/mol
LogP5.02
Rot. Bonds5

About [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate

[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate (PubChem CID 136694209) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate
PubChem CID136694209
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(Cl)c3)c(O)c2)cc1
InChIInChI=1S/C21H16ClNO4/c1-26-18-8-5-14(6-9-18)21(25)27-19-10-7-15(20(24)12-19)13-23-17-4-2-3-16(22)11-17/h2-13,24H,1H3/b23-13+
InChIKeyLUDNNOQGQRHDAT-YDZHTSKRSA-N
XLogP5.02
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate
CID 136828288
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 101042830
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
CID 136738090
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate (CID 136694209) is [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(Cl)c3)c(O)c2)cc1.
What is the InChIKey of [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate?
The InChIKey is LUDNNOQGQRHDAT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16ClNO4/c1-26-18-8-5-14(6-9-18)21(25)27-19-10-7-15(20(24)12-19)13-23-17-4-2-3-16(22)11-17/h2-13,24H,1H3/b23-13+.
What are the key properties of [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate?
[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate has a molecular weight of 381.82 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 136694209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).