[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate

C15H12ClNO2 — CID 6894030

IUPAC[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
SMILESCc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClNO2/c1-11-2-4-12(5-3-11)10-17-19-15(18)13-6-8-14(16)9-7-13/h2-10H,1H3/b17-10+
InChIKeySSNQHHJRSKNCRM-LICLKQGHSA-N
MW273.72 g/mol
LogP3.84
Rot. Bonds3

About [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate

[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate (PubChem CID 6894030) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
PubChem CID6894030
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
SMILESCc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClNO2/c1-11-2-4-12(5-3-11)10-17-19-15(18)13-6-8-14(16)9-7-13/h2-10H,1H3/b17-10+
InChIKeySSNQHHJRSKNCRM-LICLKQGHSA-N
XLogP3.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(4-ethoxyphenyl)methylideneamino] 4-chlorobenzoate
CID 6873737
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
ethane;[(E)-(4-hydroxyphenyl)methylideneamino] 4-methoxybenzoate
CID 143594919
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
[(Z)-(4-methylphenyl)methylideneamino] 2-(2,4-dichlorophenoxy)acetate
CID 5398332
[(E)-benzylideneamino] 4-methoxybenzoate
CID 10634747
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
CID 140526727
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
CID 71531006
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4091202
[(6-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)methylideneamino] 4-methylbenzoate
CID 1488122

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate?
The IUPAC name of [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate (CID 6894030) is [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate?
The canonical SMILES for [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate is Cc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate?
The InChIKey is SSNQHHJRSKNCRM-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-11-2-4-12(5-3-11)10-17-19-15(18)13-6-8-14(16)9-7-13/h2-10H,1H3/b17-10+.
What are the key properties of [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate?
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate has a molecular weight of 273.72 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate is sourced from PubChem (CID 6894030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).