2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile

C30H32F2N2O4 — CID 57132413

IUPAC2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
SMILESCOc1cc(C(O)CO)ccc1OCCCN1CCC(CC#N)C1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H32F2N2O4/c1-37-29-19-21(27(36)20-35)3-12-28(29)38-18-2-16-34-17-14-24(13-15-33)30(34,22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h3-12,19,24,27,35-36H,2,13-14,16-18,20H2,1H3
InChIKeyRSTNEBGUVCCAAL-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.95
Rot. Bonds11

About 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile

2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 57132413) has the molecular formula C30H32F2N2O4 and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
PubChem CID57132413
Molecular FormulaC30H32F2N2O4
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
SMILESCOc1cc(C(O)CO)ccc1OCCCN1CCC(CC#N)C1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H32F2N2O4/c1-37-29-19-21(27(36)20-35)3-12-28(29)38-18-2-16-34-17-14-24(13-15-33)30(34,22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h3-12,19,24,27,35-36H,2,13-14,16-18,20H2,1H3
InChIKeyRSTNEBGUVCCAAL-UHFFFAOYSA-N
XLogP4.95
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
CID 57324251
1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
CID 70373174
2-(3,4-dimethoxyphenyl)-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanenitrile
CID 67835274
4-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
CID 43503833
1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 60797865
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400
2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile
CID 19983056
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 78936711

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile (CID 57132413) is 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile is COc1cc(C(O)CO)ccc1OCCCN1CCC(CC#N)C1(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is RSTNEBGUVCCAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O4/c1-37-29-19-21(27(36)20-35)3-12-28(29)38-18-2-16-34-17-14-24(13-15-33)30(34,22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h3-12,19,24,27,35-36H,2,13-14,16-18,20H2,1H3.
What are the key properties of 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile?
2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 522.59 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 57132413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).