ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate

C27H31ClFNO5 — CID 160745769

IUPACethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate
SMILESCCOC(=O)CC(CCc1ccc(OCCN2C(=O)CCC2=O)c(CC)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H31ClFNO5/c1-3-19-15-18(6-10-24(19)35-14-13-30-25(31)11-12-26(30)32)5-7-21(17-27(33)34-4-2)20-8-9-22(28)23(29)16-20/h6,8-10,15-16,21H,3-5,7,11-14,17H2,1-2H3
InChIKeyRWECZBQVTWPZHL-UHFFFAOYSA-N
MW504.00 g/mol
LogP5.24
Rot. Bonds12

About ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate

ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate (PubChem CID 160745769) has the molecular formula C27H31ClFNO5 and a molecular weight of 504.00 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate
PubChem CID160745769
Molecular FormulaC27H31ClFNO5
Molecular Weight504.00 g/mol
Exact Mass503.19
IUPAC Nameethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate
SMILESCCOC(=O)CC(CCc1ccc(OCCN2C(=O)CCC2=O)c(CC)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H31ClFNO5/c1-3-19-15-18(6-10-24(19)35-14-13-30-25(31)11-12-26(30)32)5-7-21(17-27(33)34-4-2)20-8-9-22(28)23(29)16-20/h6,8-10,15-16,21H,3-5,7,11-14,17H2,1-2H3
InChIKeyRWECZBQVTWPZHL-UHFFFAOYSA-N
XLogP5.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid
CID 72548649
carbonic acid;1-[2-[4-[[1-(4-chloro-3-fluorophenyl)ethyl-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
CID 122471812
1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
CID 122471776
ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
CID 161117494
3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
CID 90014569
ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
CID 123756337
ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
CID 158032993
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid
CID 90015194
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 72548180

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate?
The IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate (CID 160745769) is ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate.
What is the SMILES notation for ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate?
The canonical SMILES for ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate is CCOC(=O)CC(CCc1ccc(OCCN2C(=O)CCC2=O)c(CC)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate?
The InChIKey is RWECZBQVTWPZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFNO5/c1-3-19-15-18(6-10-24(19)35-14-13-30-25(31)11-12-26(30)32)5-7-21(17-27(33)34-4-2)20-8-9-22(28)23(29)16-20/h6,8-10,15-16,21H,3-5,7,11-14,17H2,1-2H3.
What are the key properties of ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate?
ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate has a molecular weight of 504.00 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate is sourced from PubChem (CID 160745769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).