ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate

C23H21ClN2O4 — CID 58424922

IUPACethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(OC)cc2)C(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-3-30-23(28)17-8-10-18(11-9-17)26(15-16-6-12-19(29-2)13-7-16)22(27)20-5-4-14-25-21(20)24/h4-14H,3,15H2,1-2H3
InChIKeyRYNQYXXEVJNSPX-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.77
Rot. Bonds7

About ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate

ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate (PubChem CID 58424922) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate
PubChem CID58424922
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Nameethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(OC)cc2)C(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-3-30-23(28)17-8-10-18(11-9-17)26(15-16-6-12-19(29-2)13-7-16)22(27)20-5-4-14-25-21(20)24/h4-14H,3,15H2,1-2H3
InChIKeyRYNQYXXEVJNSPX-UHFFFAOYSA-N
XLogP4.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate (CID 58424922) is ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(OC)cc2)C(=O)c2cccnc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate?
The InChIKey is RYNQYXXEVJNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-3-30-23(28)17-8-10-18(11-9-17)26(15-16-6-12-19(29-2)13-7-16)22(27)20-5-4-14-25-21(20)24/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate?
ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate has a molecular weight of 424.88 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate is sourced from PubChem (CID 58424922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).