methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate

C26H29Cl2NO4 — CID 66621789

IUPACmethyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(OC)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C26H29Cl2NO4/c1-32-21-9-7-20(8-10-21)29-12-11-18(25(29)30)13-22-23(27)14-19(15-24(22)28)16-3-5-17(6-4-16)26(31)33-2/h3-6,14-15,18,20-21H,7-13H2,1-2H3/t18-,20?,21?/m0/s1
InChIKeyBGAVGIJYHMVKJC-PELRDEGISA-N
MW490.43 g/mol
LogP5.80
Rot. Bonds6

About methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate

methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate (PubChem CID 66621789) has the molecular formula C26H29Cl2NO4 and a molecular weight of 490.43 g/mol. Its IUPAC name is methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
PubChem CID66621789
Molecular FormulaC26H29Cl2NO4
Molecular Weight490.43 g/mol
Exact Mass489.15
IUPAC Namemethyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(OC)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C26H29Cl2NO4/c1-32-21-9-7-20(8-10-21)29-12-11-18(25(29)30)13-22-23(27)14-19(15-24(22)28)16-3-5-17(6-4-16)26(31)33-2/h3-6,14-15,18,20-21H,7-13H2,1-2H3/t18-,20?,21?/m0/s1
InChIKeyBGAVGIJYHMVKJC-PELRDEGISA-N
XLogP5.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate (CID 66621789) is methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(OC)CC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The InChIKey is BGAVGIJYHMVKJC-PELRDEGISA-N. The full InChI is InChI=1S/C26H29Cl2NO4/c1-32-21-9-7-20(8-10-21)29-12-11-18(25(29)30)13-22-23(27)14-19(15-24(22)28)16-3-5-17(6-4-16)26(31)33-2/h3-6,14-15,18,20-21H,7-13H2,1-2H3/t18-,20?,21?/m0/s1.
What are the key properties of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate has a molecular weight of 490.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 66621789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).