7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one

C29H36O4 — CID 138735827

IUPAC7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
SMILESC=COC(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)oc2c1
InChIInChI=1S/C29H36O4/c1-7-9-10-11-21-12-14-22(15-13-21)25-18-23-16-17-24(19-26(23)32-27(25)30)33-29(5,6)20-28(3,4)31-8-2/h8,12-19H,2,7,9-11,20H2,1,3-6H3
InChIKeyFUKUDRMNMTWOOG-UHFFFAOYSA-N
MW448.60 g/mol
LogP7.68
Rot. Bonds11

About 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one

7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one (PubChem CID 138735827) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
PubChem CID138735827
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
SMILESC=COC(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)oc2c1
InChIInChI=1S/C29H36O4/c1-7-9-10-11-21-12-14-22(15-13-21)25-18-23-16-17-24(19-26(23)32-27(25)30)33-29(5,6)20-28(3,4)31-8-2/h8,12-19H,2,7,9-11,20H2,1,3-6H3
InChIKeyFUKUDRMNMTWOOG-UHFFFAOYSA-N
XLogP7.68
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
CID 126596678

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one?
The IUPAC name of 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one (CID 138735827) is 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one.
What is the SMILES notation for 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one?
The canonical SMILES for 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one is C=COC(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)oc2c1.
What is the InChIKey of 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one?
The InChIKey is FUKUDRMNMTWOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-7-9-10-11-21-12-14-22(15-13-21)25-18-23-16-17-24(19-26(23)32-27(25)30)33-29(5,6)20-28(3,4)31-8-2/h8,12-19H,2,7,9-11,20H2,1,3-6H3.
What are the key properties of 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one?
7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one has a molecular weight of 448.60 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one is sourced from PubChem (CID 138735827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).