2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid

C14H12O5 — CID 162948387

IUPAC2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)C(=O)O
InChIInChI=1S/C14H12O5/c1-9(14(16)17)6-7-18-11-4-2-10-3-5-13(15)19-12(10)8-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyVQBQRXMOEJWRFG-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid

2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid (PubChem CID 162948387) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
PubChem CID162948387
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)C(=O)O
InChIInChI=1S/C14H12O5/c1-9(14(16)17)6-7-18-11-4-2-10-3-5-13(15)19-12(10)8-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyVQBQRXMOEJWRFG-UHFFFAOYSA-N
XLogP2.20
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid?
The IUPAC name of 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid (CID 162948387) is 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid?
The canonical SMILES for 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid is CC(=CCOc1ccc2ccc(=O)oc2c1)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid?
The InChIKey is VQBQRXMOEJWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-9(14(16)17)6-7-18-11-4-2-10-3-5-13(15)19-12(10)8-11/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid?
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid is sourced from PubChem (CID 162948387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).