2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid

C21H18O5 — CID 20987124

IUPAC2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C21H18O5/c22-20(23)15-6-2-1-5-13(15)12-25-14-9-10-17-16-7-3-4-8-18(16)21(24)26-19(17)11-14/h1-2,5-6,9-11H,3-4,7-8,12H2,(H,22,23)
InChIKeyQUIVIVGOVGMKPB-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.95
Rot. Bonds4

About 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid

2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid (PubChem CID 20987124) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
PubChem CID20987124
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C21H18O5/c22-20(23)15-6-2-1-5-13(15)12-25-14-9-10-17-16-7-3-4-8-18(16)21(24)26-19(17)11-14/h1-2,5-6,9-11H,3-4,7-8,12H2,(H,22,23)
InChIKeyQUIVIVGOVGMKPB-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
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
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2891561
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
CID 90357370
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid?
The IUPAC name of 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid (CID 20987124) is 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid?
The canonical SMILES for 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid is O=C(O)c1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid?
The InChIKey is QUIVIVGOVGMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c22-20(23)15-6-2-1-5-13(15)12-25-14-9-10-17-16-7-3-4-8-18(16)21(24)26-19(17)11-14/h1-2,5-6,9-11H,3-4,7-8,12H2,(H,22,23).
What are the key properties of 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid?
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 20987124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).