4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid

C17H12O6 — CID 59211340

IUPAC4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCOc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C17H12O6/c18-16-8-4-11-1-7-14(9-15(11)23-16)22-10-21-13-5-2-12(3-6-13)17(19)20/h1-9H,10H2,(H,19,20)
InChIKeyQGHKELSMBYLDLV-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.91
Rot. Bonds5

About 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid

4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid (PubChem CID 59211340) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
PubChem CID59211340
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCOc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C17H12O6/c18-16-8-4-11-1-7-14(9-15(11)23-16)22-10-21-13-5-2-12(3-6-13)17(19)20/h1-9H,10H2,(H,19,20)
InChIKeyQGHKELSMBYLDLV-UHFFFAOYSA-N
XLogP2.91
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292760
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
CID 91941162
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]chromen-2-one
CID 7565097
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
CID 12066855
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
CID 139081078

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid?
The IUPAC name of 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid (CID 59211340) is 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid.
What is the SMILES notation for 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid?
The canonical SMILES for 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid is O=C(O)c1ccc(OCOc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid?
The InChIKey is QGHKELSMBYLDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c18-16-8-4-11-1-7-14(9-15(11)23-16)22-10-21-13-5-2-12(3-6-13)17(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid?
4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid is sourced from PubChem (CID 59211340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).