5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one

C19H14O5 — CID 175811145

IUPAC5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one
SMILESCC#Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)cc3)oc12
InChIInChI=1S/C19H14O5/c1-3-4-13-14(20)9-15(21)18-16(22)10-17(24-19(13)18)11-5-7-12(23-2)8-6-11/h5-10,20-21H,1-2H3
InChIKeyKBTMDOSSHRBOTQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.25
Rot. Bonds2

About 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one

5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one (PubChem CID 175811145) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one
PubChem CID175811145
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one
SMILESCC#Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)cc3)oc12
InChIInChI=1S/C19H14O5/c1-3-4-13-14(20)9-15(21)18-16(22)10-17(24-19(13)18)11-5-7-12(23-2)8-6-11/h5-10,20-21H,1-2H3
InChIKeyKBTMDOSSHRBOTQ-UHFFFAOYSA-N
XLogP3.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one (CID 175811145) is 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one is CC#Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)cc3)oc12.
What is the InChIKey of 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one?
The InChIKey is KBTMDOSSHRBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5/c1-3-4-13-14(20)9-15(21)18-16(22)10-17(24-19(13)18)11-5-7-12(23-2)8-6-11/h5-10,20-21H,1-2H3.
What are the key properties of 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one?
5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one has a molecular weight of 322.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one is sourced from PubChem (CID 175811145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).