2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid

C17H14O6 — CID 2906441

IUPAC2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OC(C)C(=O)O)ccc12
InChIInChI=1S/C17H14O6/c1-9(16(18)19)22-11-4-6-13-12-5-3-10(21-2)7-14(12)17(20)23-15(13)8-11/h3-9H,1-2H3,(H,18,19)
InChIKeyAKRPXZBUUJNOJV-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.81
Rot. Bonds4

About 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid

2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid (PubChem CID 2906441) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
PubChem CID2906441
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OC(C)C(=O)O)ccc12
InChIInChI=1S/C17H14O6/c1-9(16(18)19)22-11-4-6-13-12-5-3-10(21-2)7-14(12)17(20)23-15(13)8-11/h3-9H,1-2H3,(H,18,19)
InChIKeyAKRPXZBUUJNOJV-UHFFFAOYSA-N
XLogP2.81
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 704611
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
N,N-diethyl-2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1072484
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 175862262
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
The IUPAC name of 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid (CID 2906441) is 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid.
What is the SMILES notation for 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
The canonical SMILES for 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid is COc1ccc2c(c1)c(=O)oc1cc(OC(C)C(=O)O)ccc12.
What is the InChIKey of 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
The InChIKey is AKRPXZBUUJNOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-9(16(18)19)22-11-4-6-13-12-5-3-10(21-2)7-14(12)17(20)23-15(13)8-11/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid has a molecular weight of 314.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid is sourced from PubChem (CID 2906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).