(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile

C25H23FN2O2 — CID 22404307

IUPAC(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(C(C)C)c(/C=C/C#N)c(-c2ccc(F)cc2)c1OCc1ccncc1
InChIInChI=1S/C25H23FN2O2/c1-17(2)22-15-23(29-3)25(30-16-18-10-13-28-14-11-18)24(21(22)5-4-12-27)19-6-8-20(26)9-7-19/h4-11,13-15,17H,16H2,1-3H3/b5-4+
InChIKeyBGYFBXGFOIFQHK-SNAWJCMRSA-N
MW402.47 g/mol
LogP6.14
Rot. Bonds7

About (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile

(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 22404307) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile
PubChem CID22404307
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(C(C)C)c(/C=C/C#N)c(-c2ccc(F)cc2)c1OCc1ccncc1
InChIInChI=1S/C25H23FN2O2/c1-17(2)22-15-23(29-3)25(30-16-18-10-13-28-14-11-18)24(21(22)5-4-12-27)19-6-8-20(26)9-7-19/h4-11,13-15,17H,16H2,1-3H3/b5-4+
InChIKeyBGYFBXGFOIFQHK-SNAWJCMRSA-N
XLogP6.14
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404332
3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54452310
(E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 22404283
3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54555875
3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54196129
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal
CID 22404267
2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
CID 23352384
3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 23352439
4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
CID 23352397
4-(chloromethyl)-3-(4-fluorophenyl)-1-methoxy-2-(2-methoxyethoxy)-5-propan-2-ylbenzene
CID 23352386
4-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-methyl-5-propan-2-ylpyridine
CID 67076023
(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404247

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile (CID 22404307) is (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile is COc1cc(C(C)C)c(/C=C/C#N)c(-c2ccc(F)cc2)c1OCc1ccncc1.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile?
The InChIKey is BGYFBXGFOIFQHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17(2)22-15-23(29-3)25(30-16-18-10-13-28-14-11-18)24(21(22)5-4-12-27)19-6-8-20(26)9-7-19/h4-11,13-15,17H,16H2,1-3H3/b5-4+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile?
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 402.47 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 22404307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).