3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid

C15H13ClO5 — CID 20993147

IUPAC3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
SMILESO=C(O)CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C15H13ClO5/c16-11-6-10-8-2-1-3-9(8)15(19)21-12(10)7-13(11)20-5-4-14(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyAVQFCVMVCRAMFJ-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.79
Rot. Bonds4

About 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid

3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid (PubChem CID 20993147) has the molecular formula C15H13ClO5 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
PubChem CID20993147
Molecular FormulaC15H13ClO5
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
SMILESO=C(O)CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C15H13ClO5/c16-11-6-10-8-2-1-3-9(8)15(19)21-12(10)7-13(11)20-5-4-14(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyAVQFCVMVCRAMFJ-UHFFFAOYSA-N
XLogP2.79
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]acetonitrile
CID 4914818
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)acetamide
CID 4903503
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2252859
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 4910911
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2-morpholin-4-ylethyl)acetamide
CID 4910162
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2210666
2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87716876
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399

Frequently Asked Questions

What is the IUPAC name of 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
The IUPAC name of 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid (CID 20993147) is 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid is O=C(O)CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3.
What is the InChIKey of 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
The InChIKey is AVQFCVMVCRAMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO5/c16-11-6-10-8-2-1-3-9(8)15(19)21-12(10)7-13(11)20-5-4-14(17)18/h6-7H,1-5H2,(H,17,18).
What are the key properties of 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid has a molecular weight of 308.72 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid is sourced from PubChem (CID 20993147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).