3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one

C24H28O3 — CID 166685960

IUPAC3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
SMILESCCCCCCc1ccc(-c2cc3ccc(OC)cc3oc2=O)c(CC)c1
InChIInChI=1S/C24H28O3/c1-4-6-7-8-9-17-10-13-21(18(5-2)14-17)22-15-19-11-12-20(26-3)16-23(19)27-24(22)25/h10-16H,4-9H2,1-3H3
InChIKeyJEKWIDBBGRFJBK-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.15
Rot. Bonds8

About 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one

3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one (PubChem CID 166685960) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
PubChem CID166685960
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
SMILESCCCCCCc1ccc(-c2cc3ccc(OC)cc3oc2=O)c(CC)c1
InChIInChI=1S/C24H28O3/c1-4-6-7-8-9-17-10-13-21(18(5-2)14-17)22-15-19-11-12-20(26-3)16-23(19)27-24(22)25/h10-16H,4-9H2,1-3H3
InChIKeyJEKWIDBBGRFJBK-UHFFFAOYSA-N
XLogP6.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.15
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-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
CID 126596678
3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262654
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one?
The IUPAC name of 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one (CID 166685960) is 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one.
What is the SMILES notation for 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one?
The canonical SMILES for 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one is CCCCCCc1ccc(-c2cc3ccc(OC)cc3oc2=O)c(CC)c1.
What is the InChIKey of 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one?
The InChIKey is JEKWIDBBGRFJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-4-6-7-8-9-17-10-13-21(18(5-2)14-17)22-15-19-11-12-20(26-3)16-23(19)27-24(22)25/h10-16H,4-9H2,1-3H3.
What are the key properties of 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one?
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one has a molecular weight of 364.49 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one is sourced from PubChem (CID 166685960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).