methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate

C23H21ClN2O4 — CID 154873532

IUPACmethyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1
InChIInChI=1S/C23H21ClN2O4/c1-14-6-7-25-13-20(14)26-22(27)10-15-8-17(11-18(24)9-15)19-5-4-16(23(28)30-3)12-21(19)29-2/h4-9,11-13H,10H2,1-3H3,(H,26,27)
InChIKeyPNMKEGJHDLIGFG-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.69
Rot. Bonds6

About methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate

methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate (PubChem CID 154873532) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate
PubChem CID154873532
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Namemethyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1
InChIInChI=1S/C23H21ClN2O4/c1-14-6-7-25-13-20(14)26-22(27)10-15-8-17(11-18(24)9-15)19-5-4-16(23(28)30-3)12-21(19)29-2/h4-9,11-13H,10H2,1-3H3,(H,26,27)
InChIKeyPNMKEGJHDLIGFG-UHFFFAOYSA-N
XLogP4.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate (CID 154873532) is methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate is COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1.
What is the InChIKey of methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate?
The InChIKey is PNMKEGJHDLIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-14-6-7-25-13-20(14)26-22(27)10-15-8-17(11-18(24)9-15)19-5-4-16(23(28)30-3)12-21(19)29-2/h4-9,11-13H,10H2,1-3H3,(H,26,27).
What are the key properties of methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate?
methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate has a molecular weight of 424.88 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzoate is sourced from PubChem (CID 154873532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).