2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid

C20H16O5 — CID 20990096

IUPAC2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C20H16O5/c21-19(22)14-5-2-1-4-12(14)11-24-13-8-9-16-15-6-3-7-17(15)20(23)25-18(16)10-13/h1-2,4-5,8-10H,3,6-7,11H2,(H,21,22)
InChIKeyRXUPDPFFSOSAQZ-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.56
Rot. Bonds4

About 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid

2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid (PubChem CID 20990096) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
PubChem CID20990096
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C20H16O5/c21-19(22)14-5-2-1-4-12(14)11-24-13-8-9-16-15-6-3-7-17(15)20(23)25-18(16)10-13/h1-2,4-5,8-10H,3,6-7,11H2,(H,21,22)
InChIKeyRXUPDPFFSOSAQZ-UHFFFAOYSA-N
XLogP3.56
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.56
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-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7078069
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2891561
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
The IUPAC name of 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid (CID 20990096) is 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
The canonical SMILES for 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid is O=C(O)c1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
The InChIKey is RXUPDPFFSOSAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c21-19(22)14-5-2-1-4-12(14)11-24-13-8-9-16-15-6-3-7-17(15)20(23)25-18(16)10-13/h1-2,4-5,8-10H,3,6-7,11H2,(H,21,22).
What are the key properties of 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 20990096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).