phenyl 6-methyl-2-oxochromene-3-carboxylate

C17H12O4 — CID 10516846

IUPACphenyl 6-methyl-2-oxochromene-3-carboxylate
SMILESCc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1
InChIInChI=1S/C17H12O4/c1-11-7-8-15-12(9-11)10-14(17(19)21-15)16(18)20-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyHCRNCUJVGZPUPQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.32
Rot. Bonds2

About phenyl 6-methyl-2-oxochromene-3-carboxylate

phenyl 6-methyl-2-oxochromene-3-carboxylate (PubChem CID 10516846) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is phenyl 6-methyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namephenyl 6-methyl-2-oxochromene-3-carboxylate
PubChem CID10516846
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Namephenyl 6-methyl-2-oxochromene-3-carboxylate
SMILESCc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1
InChIInChI=1S/C17H12O4/c1-11-7-8-15-12(9-11)10-14(17(19)21-15)16(18)20-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyHCRNCUJVGZPUPQ-UHFFFAOYSA-N
XLogP3.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 6-methyl-2-oxochromene-3-carboxylate?
The IUPAC name of phenyl 6-methyl-2-oxochromene-3-carboxylate (CID 10516846) is phenyl 6-methyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for phenyl 6-methyl-2-oxochromene-3-carboxylate?
The canonical SMILES for phenyl 6-methyl-2-oxochromene-3-carboxylate is Cc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1.
What is the InChIKey of phenyl 6-methyl-2-oxochromene-3-carboxylate?
The InChIKey is HCRNCUJVGZPUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-11-7-8-15-12(9-11)10-14(17(19)21-15)16(18)20-13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of phenyl 6-methyl-2-oxochromene-3-carboxylate?
phenyl 6-methyl-2-oxochromene-3-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-methyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10516846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).