4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one

C18H16O5 — CID 174895017

IUPAC4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one
SMILESO=c1oc2cc(CCCO)cc(O)c2c(O)c1-c1ccccc1
InChIInChI=1S/C18H16O5/c19-8-4-5-11-9-13(20)16-14(10-11)23-18(22)15(17(16)21)12-6-2-1-3-7-12/h1-3,6-7,9-10,19-21H,4-5,8H2
InChIKeyBNHXMMVMKPJLKI-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.80
Rot. Bonds4

About 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one

4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one (PubChem CID 174895017) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one
PubChem CID174895017
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one
SMILESO=c1oc2cc(CCCO)cc(O)c2c(O)c1-c1ccccc1
InChIInChI=1S/C18H16O5/c19-8-4-5-11-9-13(20)16-14(10-11)23-18(22)15(17(16)21)12-6-2-1-3-7-12/h1-3,6-7,9-10,19-21H,4-5,8H2
InChIKeyBNHXMMVMKPJLKI-UHFFFAOYSA-N
XLogP2.80
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-7-methyl-3-phenylchromen-2-one
CID 174942178
4,8-dihydroxy-3-phenylchromen-2-one
CID 54721333
7-[4-hydroxy-7-(2-oxo-3-phenylchromen-7-yl)heptyl]-3-phenylchromen-2-one
CID 153454846
7-hydroxy-9-propylbenzo[c]chromen-6-one
CID 16754719
3,6,7-trihydroxy-2,5-diphenylchromen-4-one
CID 143758219
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
CID 134912197
4-hydroxy-7,9-dimethoxy-3-phenylpyrano[3,2-b][1]benzofuran-2-one
CID 54749855
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
4-hydroxy-3-phenyl-5-phenylmethoxypyrano[2,3-b]quinolin-2-one
CID 71384012
10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol
CID 158300608
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one?
The IUPAC name of 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one (CID 174895017) is 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one.
What is the SMILES notation for 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one?
The canonical SMILES for 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one is O=c1oc2cc(CCCO)cc(O)c2c(O)c1-c1ccccc1.
What is the InChIKey of 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one?
The InChIKey is BNHXMMVMKPJLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c19-8-4-5-11-9-13(20)16-14(10-11)23-18(22)15(17(16)21)12-6-2-1-3-7-12/h1-3,6-7,9-10,19-21H,4-5,8H2.
What are the key properties of 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one?
4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one has a molecular weight of 312.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-7-(3-hydroxypropyl)-3-phenylchromen-2-one is sourced from PubChem (CID 174895017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).