7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one

C21H22O4 — CID 146412159

IUPAC7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC)c1
InChIInChI=1S/C21H22O4/c1-3-4-5-6-14-7-10-17(20(11-14)24-2)18-12-15-8-9-16(22)13-19(15)25-21(18)23/h7-13,22H,3-6H2,1-2H3
InChIKeyMBYRWTOJEMYYDJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.91
Rot. Bonds6

About 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one

7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one (PubChem CID 146412159) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
PubChem CID146412159
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC)c1
InChIInChI=1S/C21H22O4/c1-3-4-5-6-14-7-10-17(20(11-14)24-2)18-12-15-8-9-16(22)13-19(15)25-21(18)23/h7-13,22H,3-6H2,1-2H3
InChIKeyMBYRWTOJEMYYDJ-UHFFFAOYSA-N
XLogP4.91
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one
CID 138735929
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-2-one
CID 71722134
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
[2-[[[1,1-difluoro-2-[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxyethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262485
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one (CID 146412159) is 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one is CCCCCc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC)c1.
What is the InChIKey of 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one?
The InChIKey is MBYRWTOJEMYYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-4-5-6-14-7-10-17(20(11-14)24-2)18-12-15-8-9-16(22)13-19(15)25-21(18)23/h7-13,22H,3-6H2,1-2H3.
What are the key properties of 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one?
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one has a molecular weight of 338.40 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one is sourced from PubChem (CID 146412159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).