[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C29H26O8 — CID 5207212

IUPAC[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCc1ccc(Oc2coc3cc(OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)ccc3c2=O)cc1
InChIInChI=1S/C29H26O8/c1-5-18-6-9-20(10-7-18)36-26-17-35-23-16-21(11-12-22(23)28(26)31)37-27(30)13-8-19-14-24(32-2)29(34-4)25(15-19)33-3/h6-17H,5H2,1-4H3
InChIKeySKRBEFDLOKDMBW-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.79
Rot. Bonds9

About [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 5207212) has the molecular formula C29H26O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID5207212
Molecular FormulaC29H26O8
Molecular Weight502.52 g/mol
Exact Mass502.16
IUPAC Name[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCc1ccc(Oc2coc3cc(OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)ccc3c2=O)cc1
InChIInChI=1S/C29H26O8/c1-5-18-6-9-20(10-7-18)36-26-17-35-23-16-21(11-12-22(23)28(26)31)37-27(30)13-8-19-14-24(32-2)29(34-4)25(15-19)33-3/h6-17H,5H2,1-4H3
InChIKeySKRBEFDLOKDMBW-UHFFFAOYSA-N
XLogP5.79
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3488155
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4622443
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4226667
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5054256
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 4574769
5-[[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138904
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 5207212) is [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is CCc1ccc(Oc2coc3cc(OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is SKRBEFDLOKDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O8/c1-5-18-6-9-20(10-7-18)36-26-17-35-23-16-21(11-12-22(23)28(26)31)37-27(30)13-8-19-14-24(32-2)29(34-4)25(15-19)33-3/h6-17H,5H2,1-4H3.
What are the key properties of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 502.52 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5207212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).