2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide

C21H19ClN2O4 — CID 4904302

IUPAC2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1cccnc1
InChIInChI=1S/C21H19ClN2O4/c1-12(20(25)24-11-13-4-3-7-23-10-13)27-19-9-18-16(8-17(19)22)14-5-2-6-15(14)21(26)28-18/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,24,25)
InChIKeyZGFLIFSYVWXSIS-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.41
Rot. Bonds5

About 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide

2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 4904302) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID4904302
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1cccnc1
InChIInChI=1S/C21H19ClN2O4/c1-12(20(25)24-11-13-4-3-7-23-10-13)27-19-9-18-16(8-17(19)22)14-5-2-6-15(14)21(26)28-18/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,24,25)
InChIKeyZGFLIFSYVWXSIS-UHFFFAOYSA-N
XLogP3.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide (CID 4904302) is 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide is CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1cccnc1.
What is the InChIKey of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is ZGFLIFSYVWXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-12(20(25)24-11-13-4-3-7-23-10-13)27-19-9-18-16(8-17(19)22)14-5-2-6-15(14)21(26)28-18/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,24,25).
What are the key properties of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide?
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 398.85 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 4904302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).