[2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C28H20ClNO6 — CID 20998917

IUPAC[2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCc1ccc2oc(-c3ccc(Cl)cc3)c(OC(=O)C(C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1
InChIInChI=1S/C28H20ClNO6/c1-3-16-8-13-22-21(14-16)23(31)25(24(35-22)17-9-11-18(29)12-10-17)36-28(34)15(2)30-26(32)19-6-4-5-7-20(19)27(30)33/h4-15H,3H2,1-2H3
InChIKeyKVENFSQDAXKZRN-UHFFFAOYSA-N
MW501.92 g/mol
LogP5.27
Rot. Bonds5

About [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 20998917) has the molecular formula C28H20ClNO6 and a molecular weight of 501.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID20998917
Molecular FormulaC28H20ClNO6
Molecular Weight501.92 g/mol
Exact Mass501.10
IUPAC Name[2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCc1ccc2oc(-c3ccc(Cl)cc3)c(OC(=O)C(C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1
InChIInChI=1S/C28H20ClNO6/c1-3-16-8-13-22-21(14-16)23(31)25(24(35-22)17-9-11-18(29)12-10-17)36-28(34)15(2)30-26(32)19-6-4-5-7-20(19)27(30)33/h4-15H,3H2,1-2H3
InChIKeyKVENFSQDAXKZRN-UHFFFAOYSA-N
XLogP5.27
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3520749
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2173220
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
2-(4-chlorophenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 3316849
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 21000198
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521665
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521664
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 20998917) is [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CCc1ccc2oc(-c3ccc(Cl)cc3)c(OC(=O)C(C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1.
What is the InChIKey of [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is KVENFSQDAXKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO6/c1-3-16-8-13-22-21(14-16)23(31)25(24(35-22)17-9-11-18(29)12-10-17)36-28(34)15(2)30-26(32)19-6-4-5-7-20(19)27(30)33/h4-15H,3H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 501.92 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6-ethyl-4-oxochromen-3-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 20998917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).