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

C29H35Cl2NO4 — CID 69470490

IUPACethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C29H35Cl2NO4/c1-4-35-28(34)29(2,3)36-23-13-10-19(11-14-23)24-15-12-20(25(30)26(24)31)18-21-16-17-32(27(21)33)22-8-6-5-7-9-22/h10-15,21-22H,4-9,16-18H2,1-3H3
InChIKeyFKUATUJJBDDZBZ-UHFFFAOYSA-N
MW532.51 g/mol
LogP7.10
Rot. Bonds8

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

ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (PubChem CID 69470490) has the molecular formula C29H35Cl2NO4 and a molecular weight of 532.51 g/mol. Its IUPAC name is ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
PubChem CID69470490
Molecular FormulaC29H35Cl2NO4
Molecular Weight532.51 g/mol
Exact Mass531.19
IUPAC Nameethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C29H35Cl2NO4/c1-4-35-28(34)29(2,3)36-23-13-10-19(11-14-23)24-15-12-20(25(30)26(24)31)18-21-16-17-32(27(21)33)22-8-6-5-7-9-22/h10-15,21-22H,4-9,16-18H2,1-3H3
InChIKeyFKUATUJJBDDZBZ-UHFFFAOYSA-N
XLogP7.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (CID 69470490) is ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2Cl)cc1.
What is the InChIKey of ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The InChIKey is FKUATUJJBDDZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2NO4/c1-4-35-28(34)29(2,3)36-23-13-10-19(11-14-23)24-15-12-20(25(30)26(24)31)18-21-16-17-32(27(21)33)22-8-6-5-7-9-22/h10-15,21-22H,4-9,16-18H2,1-3H3.
What are the key properties of ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate has a molecular weight of 532.51 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2,3-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 69470490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).