7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one

C16H12O5 — CID 5416664

IUPAC7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1
InChIInChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-14(18)21-16-11(12)6-7-13(17)15(16)19/h2-8,17,19H,1H3
InChIKeyYSMHBLKPFCNMPE-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.88
Rot. Bonds2

About 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one

7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one (PubChem CID 5416664) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one
PubChem CID5416664
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1
InChIInChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-14(18)21-16-11(12)6-7-13(17)15(16)19/h2-8,17,19H,1H3
InChIKeyYSMHBLKPFCNMPE-UHFFFAOYSA-N
XLogP2.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one (CID 5416664) is 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one is COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1.
What is the InChIKey of 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one?
The InChIKey is YSMHBLKPFCNMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-14(18)21-16-11(12)6-7-13(17)15(16)19/h2-8,17,19H,1H3.
What are the key properties of 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one?
7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one has a molecular weight of 284.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 5416664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).