[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate

C22H22O4 — CID 126596683

IUPAC[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
SMILESCCCCCc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1
InChIInChI=1S/C22H22O4/c1-3-4-5-6-16-7-9-17(10-8-16)20-13-18-11-12-19(25-15(2)23)14-21(18)26-22(20)24/h7-14H,3-6H2,1-2H3
InChIKeySIRLHWTZBPQHFN-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.12
Rot. Bonds6

About [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate

[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate (PubChem CID 126596683) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
PubChem CID126596683
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
SMILESCCCCCc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1
InChIInChI=1S/C22H22O4/c1-3-4-5-6-16-7-9-17(10-8-16)20-13-18-11-12-19(25-15(2)23)14-21(18)26-22(20)24/h7-14H,3-6H2,1-2H3
InChIKeySIRLHWTZBPQHFN-UHFFFAOYSA-N
XLogP5.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
(6-octylnaphthalen-2-yl) acetate
CID 23026286
7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
CID 138735827
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
(4-decylphenyl) acetate
CID 57064765
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate?
The IUPAC name of [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate (CID 126596683) is [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate.
What is the SMILES notation for [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate?
The canonical SMILES for [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate is CCCCCc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1.
What is the InChIKey of [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate?
The InChIKey is SIRLHWTZBPQHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-4-5-6-16-7-9-17(10-8-16)20-13-18-11-12-19(25-15(2)23)14-21(18)26-22(20)24/h7-14H,3-6H2,1-2H3.
What are the key properties of [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate?
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate is sourced from PubChem (CID 126596683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).