3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid

C21H18O5 — CID 20987024

IUPAC3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
SMILESCc1c(OCc2cccc(C(=O)O)c2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H18O5/c1-12-18(25-11-13-4-2-5-14(10-13)20(22)23)9-8-16-15-6-3-7-17(15)21(24)26-19(12)16/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,22,23)
InChIKeyYDVZIVSVNVOSEJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.87
Rot. Bonds4

About 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid

3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid (PubChem CID 20987024) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
PubChem CID20987024
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
SMILESCc1c(OCc2cccc(C(=O)O)c2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H18O5/c1-12-18(25-11-13-4-2-5-14(10-13)20(22)23)9-8-16-15-6-3-7-17(15)21(24)26-19(12)16/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,22,23)
InChIKeyYDVZIVSVNVOSEJ-UHFFFAOYSA-N
XLogP3.87
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.87
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

5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 1320902
3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5224612
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 7672809
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
CID 705656
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
N-(3-methoxyphenyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 1079178
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid (CID 20987024) is 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid is Cc1c(OCc2cccc(C(=O)O)c2)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
The InChIKey is YDVZIVSVNVOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-12-18(25-11-13-4-2-5-14(10-13)20(22)23)9-8-16-15-6-3-7-17(15)21(24)26-19(12)16/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,22,23).
What are the key properties of 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid?
3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 20987024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).