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

C20H17ClN2O4 — CID 4910911

IUPAC2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccncc1
InChIInChI=1S/C20H17ClN2O4/c21-16-8-15-13-2-1-3-14(13)20(25)27-17(15)9-18(16)26-11-19(24)23-10-12-4-6-22-7-5-12/h4-9H,1-3,10-11H2,(H,23,24)
InChIKeyRHBIJDHZGAULES-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.03
Rot. Bonds5

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

2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 4910911) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID4910911
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccncc1
InChIInChI=1S/C20H17ClN2O4/c21-16-8-15-13-2-1-3-14(13)20(25)27-17(15)9-18(16)26-11-19(24)23-10-12-4-6-22-7-5-12/h4-9H,1-3,10-11H2,(H,23,24)
InChIKeyRHBIJDHZGAULES-UHFFFAOYSA-N
XLogP3.03
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)acetamide
CID 4903503
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2-morpholin-4-ylethyl)acetamide
CID 4910162
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
CID 4902196
(2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 7581419
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3724496
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7582319
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993156
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
CID 4914818
2-(2-bromo-4-chlorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 1287444

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-4-ylmethyl)acetamide?
The IUPAC name of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide (CID 4910911) is 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide is O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccncc1.
What is the InChIKey of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is RHBIJDHZGAULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c21-16-8-15-13-2-1-3-14(13)20(25)27-17(15)9-18(16)26-11-19(24)23-10-12-4-6-22-7-5-12/h4-9H,1-3,10-11H2,(H,23,24).
What are the key properties of 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 384.82 g/mol, XLogP of 3.03, 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-4-ylmethyl)acetamide is sourced from PubChem (CID 4910911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).