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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Related Compounds

2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 132606863
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
CID 126689083
2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 123722058
methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
CID 90214617
2-[1-[4-[[4-[2-fluoro-5-(hydroxymethyl)phenyl]-2-methylphenyl]methyl]phenyl]-4-(2H-pyrrol-5-yl)pyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(3-methylphenyl)pyrrolidin-2-yl]acetic acid;2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(3-methylphenyl)pyrrolidin-2-yl]acetic acid;2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-piperidin-1-ylpyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-piperidin-1-ylpyrrolidin-2-yl]acetic acid
CID 159789385
4-(2-fluoro-5-methoxyphenyl)-2,6-dimethylbenzaldehyde
CID 172876954
1-[5-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]ethanone
CID 175647166
2-[5-cyano-2-[4-[4-(2-fluoro-5-methylphenyl)-2-methylphenoxy]phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
CID 144629672
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
2-[(2S,4S)-4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218607
5-(2-fluoro-5-methoxyphenyl)-2-hydroxybenzonitrile
CID 53220005
5-(2-fluoro-5-methoxyphenyl)-2-hydroxybenzaldehyde
CID 53220437

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).