3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile

C25H21ClFNO3 — CID 90744700

IUPAC3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(OCC(O)c2ccc(OCc3ccc(C4CC4)c(Cl)c3)cc2)c1
InChIInChI=1S/C25H21ClFNO3/c26-22-11-17(1-9-21(22)18-3-4-18)14-30-20-7-5-19(6-8-20)24(29)15-31-25-12-16(13-28)2-10-23(25)27/h1-2,5-12,18,24,29H,3-4,14-15H2
InChIKeyALMGWZOCBOAAJV-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.92
Rot. Bonds8

About 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile

3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile (PubChem CID 90744700) has the molecular formula C25H21ClFNO3 and a molecular weight of 437.90 g/mol. Its IUPAC name is 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
PubChem CID90744700
Molecular FormulaC25H21ClFNO3
Molecular Weight437.90 g/mol
Exact Mass437.12
IUPAC Name3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(OCC(O)c2ccc(OCc3ccc(C4CC4)c(Cl)c3)cc2)c1
InChIInChI=1S/C25H21ClFNO3/c26-22-11-17(1-9-21(22)18-3-4-18)14-30-20-7-5-19(6-8-20)24(29)15-31-25-12-16(13-28)2-10-23(25)27/h1-2,5-12,18,24,29H,3-4,14-15H2
InChIKeyALMGWZOCBOAAJV-UHFFFAOYSA-N
XLogP5.92
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
The IUPAC name of 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile (CID 90744700) is 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
The canonical SMILES for 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile is N#Cc1ccc(F)c(OCC(O)c2ccc(OCc3ccc(C4CC4)c(Cl)c3)cc2)c1.
What is the InChIKey of 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
The InChIKey is ALMGWZOCBOAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO3/c26-22-11-17(1-9-21(22)18-3-4-18)14-30-20-7-5-19(6-8-20)24(29)15-31-25-12-16(13-28)2-10-23(25)27/h1-2,5-12,18,24,29H,3-4,14-15H2.
What are the key properties of 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile?
3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile has a molecular weight of 437.90 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile is sourced from PubChem (CID 90744700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).