3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one

C19H18O4 — CID 171782308

IUPAC3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one
SMILESCC(C)(C)c1ccc(-c2cc3ccc(O)c(O)c3oc2=O)cc1
InChIInChI=1S/C19H18O4/c1-19(2,3)13-7-4-11(5-8-13)14-10-12-6-9-15(20)16(21)17(12)23-18(14)22/h4-10,20-21H,1-3H3
InChIKeyGRRMQJGSPHLYLV-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.17
Rot. Bonds1

About 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one

3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one (PubChem CID 171782308) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one
PubChem CID171782308
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one
SMILESCC(C)(C)c1ccc(-c2cc3ccc(O)c(O)c3oc2=O)cc1
InChIInChI=1S/C19H18O4/c1-19(2,3)13-7-4-11(5-8-13)14-10-12-6-9-15(20)16(21)17(12)23-18(14)22/h4-10,20-21H,1-3H3
InChIKeyGRRMQJGSPHLYLV-UHFFFAOYSA-N
XLogP4.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one (CID 171782308) is 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one is CC(C)(C)c1ccc(-c2cc3ccc(O)c(O)c3oc2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one?
The InChIKey is GRRMQJGSPHLYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-19(2,3)13-7-4-11(5-8-13)14-10-12-6-9-15(20)16(21)17(12)23-18(14)22/h4-10,20-21H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one?
3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one has a molecular weight of 310.35 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one is sourced from PubChem (CID 171782308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).