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

C26H18Cl2O5 — CID 3488155

IUPAC[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCCc1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1
InChIInChI=1S/C26H18Cl2O5/c1-2-16-3-7-18(8-4-16)32-24-15-31-23-14-19(9-10-20(23)26(24)30)33-25(29)12-6-17-5-11-21(27)22(28)13-17/h3-15H,2H2,1H3
InChIKeyFXNJBWREGKWZLX-UHFFFAOYSA-N
MW481.33 g/mol
LogP7.07
Rot. Bonds6

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

[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 3488155) has the molecular formula C26H18Cl2O5 and a molecular weight of 481.33 g/mol. Its IUPAC name is [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID3488155
Molecular FormulaC26H18Cl2O5
Molecular Weight481.33 g/mol
Exact Mass480.05
IUPAC Name[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCCc1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1
InChIInChI=1S/C26H18Cl2O5/c1-2-16-3-7-18(8-4-16)32-24-15-31-23-14-19(9-10-20(23)26(24)30)33-25(29)12-6-17-5-11-21(27)22(28)13-17/h3-15H,2H2,1H3
InChIKeyFXNJBWREGKWZLX-UHFFFAOYSA-N
XLogP7.07
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5207212
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4226667
[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5054256
[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5067900
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5227952
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 2792846
5-[[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138904

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate (CID 3488155) is [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate is CCc1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(Cl)c(Cl)c4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FXNJBWREGKWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2O5/c1-2-16-3-7-18(8-4-16)32-24-15-31-23-14-19(9-10-20(23)26(24)30)33-25(29)12-6-17-5-11-21(27)22(28)13-17/h3-15H,2H2,1H3.
What are the key properties of [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 481.33 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3488155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).