ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate

C27H31Cl2NO4 — CID 11569665

IUPACethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C27H31Cl2NO4/c1-2-33-26(31)17-34-22-10-8-18(9-11-22)20-15-24(28)23(25(29)16-20)14-19-12-13-30(27(19)32)21-6-4-3-5-7-21/h8-11,15-16,19,21H,2-7,12-14,17H2,1H3
InChIKeyRQDWAWXHYCIGKH-UHFFFAOYSA-N
MW504.45 g/mol
LogP6.33
Rot. Bonds8

About ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate

ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate (PubChem CID 11569665) has the molecular formula C27H31Cl2NO4 and a molecular weight of 504.45 g/mol. Its IUPAC name is ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
PubChem CID11569665
Molecular FormulaC27H31Cl2NO4
Molecular Weight504.45 g/mol
Exact Mass503.16
IUPAC Nameethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C27H31Cl2NO4/c1-2-33-26(31)17-34-22-10-8-18(9-11-22)20-15-24(28)23(25(29)16-20)14-19-12-13-30(27(19)32)21-6-4-3-5-7-21/h8-11,15-16,19,21H,2-7,12-14,17H2,1H3
InChIKeyRQDWAWXHYCIGKH-UHFFFAOYSA-N
XLogP6.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate (CID 11569665) is ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate?
The InChIKey is RQDWAWXHYCIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO4/c1-2-33-26(31)17-34-22-10-8-18(9-11-22)20-15-24(28)23(25(29)16-20)14-19-12-13-30(27(19)32)21-6-4-3-5-7-21/h8-11,15-16,19,21H,2-7,12-14,17H2,1H3.
What are the key properties of ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate?
ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate has a molecular weight of 504.45 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 11569665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).