ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate

C23H21ClN2O3 — CID 87790844

IUPACethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=NO)c2ccccc2C)c(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-3-29-23(27)19-10-6-7-11-21(19)25-16-12-13-18(20(24)14-16)22(26-28)17-9-5-4-8-15(17)2/h4-14,25,28H,3H2,1-2H3
InChIKeyCXLLIKAQWDWBDH-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.80
Rot. Bonds6

About ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate

ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate (PubChem CID 87790844) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate
PubChem CID87790844
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Nameethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=NO)c2ccccc2C)c(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-3-29-23(27)19-10-6-7-11-21(19)25-16-12-13-18(20(24)14-16)22(26-28)17-9-5-4-8-15(17)2/h4-14,25,28H,3H2,1-2H3
InChIKeyCXLLIKAQWDWBDH-UHFFFAOYSA-N
XLogP5.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
N-[[2-chloro-4-(2-ethylanilino)phenyl]-(2-methylphenyl)methylidene]hydroxylamine
CID 85073870
N-[[2-chloro-4-(4-chloroanilino)phenyl]-(2-methylphenyl)methylidene]hydroxylamine
CID 87309448
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960
ethyl 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501132
ethyl 2-[[2-[(2-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220888
ethyl 4-chloro-2-[(2-methylbenzoyl)amino]benzoate
CID 16725910
(NE)-N-[[2-chloro-4-(2-methylanilino)phenyl]-(3-chlorothiophen-2-yl)methylidene]hydroxylamine
CID 10156413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate?
The IUPAC name of ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate (CID 87790844) is ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate?
The canonical SMILES for ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate is CCOC(=O)c1ccccc1Nc1ccc(C(=NO)c2ccccc2C)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate?
The InChIKey is CXLLIKAQWDWBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-3-29-23(27)19-10-6-7-11-21(19)25-16-12-13-18(20(24)14-16)22(26-28)17-9-5-4-8-15(17)2/h4-14,25,28H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate?
ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate has a molecular weight of 408.89 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate is sourced from PubChem (CID 87790844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).