4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid

C14H14O6 — CID 54430844

IUPAC4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
SMILESCOc1cc2oc(=O)ccc2cc1OCCCC(=O)O
InChIInChI=1S/C14H14O6/c1-18-11-8-10-9(4-5-14(17)20-10)7-12(11)19-6-2-3-13(15)16/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyWHJAKBNRVVGKTR-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.05
Rot. Bonds6

About 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid

4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid (PubChem CID 54430844) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
PubChem CID54430844
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
SMILESCOc1cc2oc(=O)ccc2cc1OCCCC(=O)O
InChIInChI=1S/C14H14O6/c1-18-11-8-10-9(4-5-14(17)20-10)7-12(11)19-6-2-3-13(15)16/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyWHJAKBNRVVGKTR-UHFFFAOYSA-N
XLogP2.05
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxychromen-2-one
CID 159563577
3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
CID 19927657
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
2-(6-methoxy-2-oxochromen-7-yl)oxy-N-phenylacetamide
CID 62707255
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid
CID 88514719
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
6-acetyl-7-propoxychromen-2-one
CID 52940758
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid?
The IUPAC name of 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid (CID 54430844) is 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid.
What is the SMILES notation for 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid?
The canonical SMILES for 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid is COc1cc2oc(=O)ccc2cc1OCCCC(=O)O.
What is the InChIKey of 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid?
The InChIKey is WHJAKBNRVVGKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-18-11-8-10-9(4-5-14(17)20-10)7-12(11)19-6-2-3-13(15)16/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid?
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid has a molecular weight of 278.26 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid is sourced from PubChem (CID 54430844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).