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

C25H28O5 — CID 153303633

IUPAC[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCOC(=O)C(C)C)cc3oc2=O)cc1
InChIInChI=1S/C25H28O5/c1-4-5-6-7-18-8-10-19(11-9-18)22-14-20-12-13-21(15-23(20)30-25(22)27)28-16-29-24(26)17(2)3/h8-15,17H,4-7,16H2,1-3H3
InChIKeyGAVRGWUUOYPRBK-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.73
Rot. Bonds9

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

[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate (PubChem CID 153303633) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
PubChem CID153303633
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCOC(=O)C(C)C)cc3oc2=O)cc1
InChIInChI=1S/C25H28O5/c1-4-5-6-7-18-8-10-19(11-9-18)22-14-20-12-13-21(15-23(20)30-25(22)27)28-16-29-24(26)17(2)3/h8-15,17H,4-7,16H2,1-3H3
InChIKeyGAVRGWUUOYPRBK-UHFFFAOYSA-N
XLogP5.73
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
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
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate?
The IUPAC name of [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate (CID 153303633) is [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate is CCCCCc1ccc(-c2cc3ccc(OCOC(=O)C(C)C)cc3oc2=O)cc1.
What is the InChIKey of [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate?
The InChIKey is GAVRGWUUOYPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-4-5-6-7-18-8-10-19(11-9-18)22-14-20-12-13-21(15-23(20)30-25(22)27)28-16-29-24(26)17(2)3/h8-15,17H,4-7,16H2,1-3H3.
What are the key properties of [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate?
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate has a molecular weight of 408.49 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 153303633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).