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

C21H22O3 — CID 147832089

IUPAC3-(2-methoxy-4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccccc3oc2=O)c(OC)c1
InChIInChI=1S/C21H22O3/c1-3-4-5-8-15-11-12-17(20(13-15)23-2)18-14-16-9-6-7-10-19(16)24-21(18)22/h6-7,9-14H,3-5,8H2,1-2H3
InChIKeySKOZRXQKYFUETB-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.20
Rot. Bonds6

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

3-(2-methoxy-4-pentylphenyl)chromen-2-one (PubChem CID 147832089) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-(2-methoxy-4-pentylphenyl)chromen-2-one.

Molecular Properties

Compound Name3-(2-methoxy-4-pentylphenyl)chromen-2-one
PubChem CID147832089
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name3-(2-methoxy-4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccccc3oc2=O)c(OC)c1
InChIInChI=1S/C21H22O3/c1-3-4-5-8-15-11-12-17(20(13-15)23-2)18-14-16-9-6-7-10-19(16)24-21(18)22/h6-7,9-14H,3-5,8H2,1-2H3
InChIKeySKOZRXQKYFUETB-UHFFFAOYSA-N
XLogP5.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
[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-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
3,5-dimethoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1256387
[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-hexyl-2-methoxyaniline
CID 70551686
methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
CID 91688788
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-pentylphenyl)chromen-2-one?
The IUPAC name of 3-(2-methoxy-4-pentylphenyl)chromen-2-one (CID 147832089) is 3-(2-methoxy-4-pentylphenyl)chromen-2-one.
What is the SMILES notation for 3-(2-methoxy-4-pentylphenyl)chromen-2-one?
The canonical SMILES for 3-(2-methoxy-4-pentylphenyl)chromen-2-one is CCCCCc1ccc(-c2cc3ccccc3oc2=O)c(OC)c1.
What is the InChIKey of 3-(2-methoxy-4-pentylphenyl)chromen-2-one?
The InChIKey is SKOZRXQKYFUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-4-5-8-15-11-12-17(20(13-15)23-2)18-14-16-9-6-7-10-19(16)24-21(18)22/h6-7,9-14H,3-5,8H2,1-2H3.
What are the key properties of 3-(2-methoxy-4-pentylphenyl)chromen-2-one?
3-(2-methoxy-4-pentylphenyl)chromen-2-one has a molecular weight of 322.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pentylphenyl)chromen-2-one is sourced from PubChem (CID 147832089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).