methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate

C21H18ClNO4 — CID 150623985

IUPACmethyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3c(oc4c(Cl)cccc4c3=O)C2)c1
InChIInChI=1S/C21H18ClNO4/c1-26-21(25)14-5-2-4-13(10-14)11-23-9-8-15-18(12-23)27-20-16(19(15)24)6-3-7-17(20)22/h2-7,10H,8-9,11-12H2,1H3
InChIKeyIWMPZPMGPBZTOL-UHFFFAOYSA-N
MW383.83 g/mol
LogP3.79
Rot. Bonds3

About methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate

methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate (PubChem CID 150623985) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate
PubChem CID150623985
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Namemethyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3c(oc4c(Cl)cccc4c3=O)C2)c1
InChIInChI=1S/C21H18ClNO4/c1-26-21(25)14-5-2-4-13(10-14)11-23-9-8-15-18(12-23)27-20-16(19(15)24)6-3-7-17(20)22/h2-7,10H,8-9,11-12H2,1H3
InChIKeyIWMPZPMGPBZTOL-UHFFFAOYSA-N
XLogP3.79
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate 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 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate (CID 150623985) is methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate is COC(=O)c1cccc(CN2CCc3c(oc4c(Cl)cccc4c3=O)C2)c1.
What is the InChIKey of methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate?
The InChIKey is IWMPZPMGPBZTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-26-21(25)14-5-2-4-13(10-14)11-23-9-8-15-18(12-23)27-20-16(19(15)24)6-3-7-17(20)22/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate?
methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate has a molecular weight of 383.83 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(9-chloro-5-oxo-3,4-dihydro-1H-chromeno[2,3-c]pyridin-2-yl)methyl]benzoate is sourced from PubChem (CID 150623985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).