phenyl 2-oxochromene-5-carboxylate

C16H10O4 — CID 90255514

IUPACphenyl 2-oxochromene-5-carboxylate
SMILESO=C(Oc1ccccc1)c1cccc2oc(=O)ccc12
InChIInChI=1S/C16H10O4/c17-15-10-9-12-13(7-4-8-14(12)20-15)16(18)19-11-5-2-1-3-6-11/h1-10H
InChIKeyRTMAFVFMPGXSCY-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.01
Rot. Bonds2

About phenyl 2-oxochromene-5-carboxylate

phenyl 2-oxochromene-5-carboxylate (PubChem CID 90255514) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is phenyl 2-oxochromene-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-oxochromene-5-carboxylate
PubChem CID90255514
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Namephenyl 2-oxochromene-5-carboxylate
SMILESO=C(Oc1ccccc1)c1cccc2oc(=O)ccc12
InChIInChI=1S/C16H10O4/c17-15-10-9-12-13(7-4-8-14(12)20-15)16(18)19-11-5-2-1-3-6-11/h1-10H
InChIKeyRTMAFVFMPGXSCY-UHFFFAOYSA-N
XLogP3.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.01
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 2-oxochromene-5-carboxylate?
The IUPAC name of phenyl 2-oxochromene-5-carboxylate (CID 90255514) is phenyl 2-oxochromene-5-carboxylate.
What is the SMILES notation for phenyl 2-oxochromene-5-carboxylate?
The canonical SMILES for phenyl 2-oxochromene-5-carboxylate is O=C(Oc1ccccc1)c1cccc2oc(=O)ccc12.
What is the InChIKey of phenyl 2-oxochromene-5-carboxylate?
The InChIKey is RTMAFVFMPGXSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-15-10-9-12-13(7-4-8-14(12)20-15)16(18)19-11-5-2-1-3-6-11/h1-10H.
What are the key properties of phenyl 2-oxochromene-5-carboxylate?
phenyl 2-oxochromene-5-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxochromene-5-carboxylate is sourced from PubChem (CID 90255514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).