methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate

C29H29FN2O3 — CID 118498233

IUPACmethyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C#N)CN1c1ccc(Cc2ccc(-c3cc(OC)ccc3F)cc2C)cc1
InChIInChI=1S/C29H29FN2O3/c1-19-12-23(27-16-26(34-2)10-11-28(27)30)7-6-22(19)13-20-4-8-24(9-5-20)32-18-21(17-31)14-25(32)15-29(33)35-3/h4-12,16,21,25H,13-15,18H2,1-3H3
InChIKeyJHIGYQAQEGYVOL-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.68
Rot. Bonds7

About methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate

methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate (PubChem CID 118498233) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
PubChem CID118498233
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Namemethyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C#N)CN1c1ccc(Cc2ccc(-c3cc(OC)ccc3F)cc2C)cc1
InChIInChI=1S/C29H29FN2O3/c1-19-12-23(27-16-26(34-2)10-11-28(27)30)7-6-22(19)13-20-4-8-24(9-5-20)32-18-21(17-31)14-25(32)15-29(33)35-3/h4-12,16,21,25H,13-15,18H2,1-3H3
InChIKeyJHIGYQAQEGYVOL-UHFFFAOYSA-N
XLogP5.68
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate (CID 118498233) is methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate is COC(=O)CC1CC(C#N)CN1c1ccc(Cc2ccc(-c3cc(OC)ccc3F)cc2C)cc1.
What is the InChIKey of methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate?
The InChIKey is JHIGYQAQEGYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-19-12-23(27-16-26(34-2)10-11-28(27)30)7-6-22(19)13-20-4-8-24(9-5-20)32-18-21(17-31)14-25(32)15-29(33)35-3/h4-12,16,21,25H,13-15,18H2,1-3H3.
What are the key properties of methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate?
methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate has a molecular weight of 472.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 118498233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).