7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one

C27H26O7 — CID 162965681

IUPAC7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
SMILESCOc1c(O)c(CCc2ccccc2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO
InChIInChI=1S/C27H26O7/c1-32-27-24(31)20(13-8-17-6-3-2-4-7-17)25-23(26(27)33-15-5-14-28)21(30)16-22(34-25)18-9-11-19(29)12-10-18/h2-4,6-7,9-12,16,28-29,31H,5,8,13-15H2,1H3
InChIKeyQMMJZVQSVMIGBL-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.43
Rot. Bonds9

About 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one

7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one (PubChem CID 162965681) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
PubChem CID162965681
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
SMILESCOc1c(O)c(CCc2ccccc2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO
InChIInChI=1S/C27H26O7/c1-32-27-24(31)20(13-8-17-6-3-2-4-7-17)25-23(26(27)33-15-5-14-28)21(30)16-22(34-25)18-9-11-19(29)12-10-18/h2-4,6-7,9-12,16,28-29,31H,5,8,13-15H2,1H3
InChIKeyQMMJZVQSVMIGBL-UHFFFAOYSA-N
XLogP4.43
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163171178
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163144516
2-(4-hydroxyphenyl)-5,7-bis(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163162639
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-7-(3-hydroxypropoxy)-6-methoxychromen-4-one
CID 163136752
5,7-dihydroxy-2-[4-(5-hydroxypentyl)phenyl]-8-methoxychromen-4-one
CID 164597629
5,7-dihydroxy-6,8-bis(methoxymethyl)-2-phenylchromen-4-one
CID 25141901
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163157879
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
6-hydroxy-2-phenyl-5,7-bis(phenylmethoxy)chromen-4-one
CID 171061853
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-propan-2-ylchromen-4-one
CID 162943028
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one (CID 162965681) is 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one is COc1c(O)c(CCc2ccccc2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO.
What is the InChIKey of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one?
The InChIKey is QMMJZVQSVMIGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-32-27-24(31)20(13-8-17-6-3-2-4-7-17)25-23(26(27)33-15-5-14-28)21(30)16-22(34-25)18-9-11-19(29)12-10-18/h2-4,6-7,9-12,16,28-29,31H,5,8,13-15H2,1H3.
What are the key properties of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one?
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one has a molecular weight of 462.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one is sourced from PubChem (CID 162965681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).