[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate

C24H24O5 — CID 58402422

IUPAC[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2cc(-c3ccc(OC(C)CCC)cc3)c(=O)oc2c1
InChIInChI=1S/C24H24O5/c1-5-6-16(4)27-19-10-7-17(8-11-19)21-13-18-9-12-20(28-23(25)15(2)3)14-22(18)29-24(21)26/h7-14,16H,2,5-6H2,1,3-4H3
InChIKeyOVIRTJNSTQMHSI-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.51
Rot. Bonds7

About [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate

[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate (PubChem CID 58402422) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate
PubChem CID58402422
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2cc(-c3ccc(OC(C)CCC)cc3)c(=O)oc2c1
InChIInChI=1S/C24H24O5/c1-5-6-16(4)27-19-10-7-17(8-11-19)21-13-18-9-12-20(28-23(25)15(2)3)14-22(18)29-24(21)26/h7-14,16H,2,5-6H2,1,3-4H3
InChIKeyOVIRTJNSTQMHSI-UHFFFAOYSA-N
XLogP5.51
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
[4-[4-(4-methoxyphenyl)-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-propan-2-ylphenyl] 2-methylprop-2-enoate
CID 144772136
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2062748
4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]butyl 2-methylpropanoate
CID 130254221

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate (CID 58402422) is [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2cc(-c3ccc(OC(C)CCC)cc3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate?
The InChIKey is OVIRTJNSTQMHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-5-6-16(4)27-19-10-7-17(8-11-19)21-13-18-9-12-20(28-23(25)15(2)3)14-22(18)29-24(21)26/h7-14,16H,2,5-6H2,1,3-4H3.
What are the key properties of [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate?
[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58402422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).