ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate

C19H19ClN2O5 — CID 108955430

IUPACethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H19ClN2O5/c1-3-27-19(25)13-6-4-5-7-15(13)22-18(24)11-17(23)21-12-8-9-16(26-2)14(20)10-12/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLTIPWJCUXSMTCM-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108955430) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108955430
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Nameethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H19ClN2O5/c1-3-27-19(25)13-6-4-5-7-15(13)22-18(24)11-17(23)21-12-8-9-16(26-2)14(20)10-12/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLTIPWJCUXSMTCM-UHFFFAOYSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039007
N-(3-chloro-4-methoxyphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955393
methyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991935
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
ethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzoate
CID 972202
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30173015
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085
ethyl 2-[[2-(2-chloro-4-phenylphenoxy)acetyl]amino]benzoate
CID 7653195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate (CID 108955430) is ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is LTIPWJCUXSMTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-3-27-19(25)13-6-4-5-7-15(13)22-18(24)11-17(23)21-12-8-9-16(26-2)14(20)10-12/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 390.82 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108955430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).