phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate

C17H12O6 — CID 129041798

IUPACphenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cc2cc(C(=O)Oc3ccccc3)c(=O)oc2cc1O
InChIInChI=1S/C17H12O6/c1-21-15-8-10-7-12(17(20)23-14(10)9-13(15)18)16(19)22-11-5-3-2-4-6-11/h2-9,18H,1H3
InChIKeyBOFRRXBLXWVRMA-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.73
Rot. Bonds3

About phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate

phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 129041798) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namephenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
PubChem CID129041798
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Namephenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cc2cc(C(=O)Oc3ccccc3)c(=O)oc2cc1O
InChIInChI=1S/C17H12O6/c1-21-15-8-10-7-12(17(20)23-14(10)9-13(15)18)16(19)22-11-5-3-2-4-6-11/h2-9,18H,1H3
InChIKeyBOFRRXBLXWVRMA-UHFFFAOYSA-N
XLogP2.73
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-6-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 156695952
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate
CID 11484706
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
CID 118708727
7-hydroxy-3-[4-(1-hydroxy-1-phenylethyl)phenyl]-6-methoxychromen-2-one
CID 58120354
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462

Frequently Asked Questions

What is the IUPAC name of phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate (CID 129041798) is phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate is COc1cc2cc(C(=O)Oc3ccccc3)c(=O)oc2cc1O.
What is the InChIKey of phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is BOFRRXBLXWVRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-21-15-8-10-7-12(17(20)23-14(10)9-13(15)18)16(19)22-11-5-3-2-4-6-11/h2-9,18H,1H3.
What are the key properties of phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate?
phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 129041798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).