(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile

C29H29F2NO2 — CID 164675253

IUPAC(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile
SMILESN#C/C(CCCOCc1ccccc1)=C(/CCCOCc1ccccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H29F2NO2/c30-27-17-26(18-28(31)19-27)29(14-8-16-34-22-24-11-5-2-6-12-24)25(20-32)13-7-15-33-21-23-9-3-1-4-10-23/h1-6,9-12,17-19H,7-8,13-16,21-22H2/b29-25-
InChIKeyYJQDPHBLHMOZQH-GNVQSUKOSA-N
MW461.55 g/mol
LogP7.24
Rot. Bonds13

About (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile

(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile (PubChem CID 164675253) has the molecular formula C29H29F2NO2 and a molecular weight of 461.55 g/mol. Its IUPAC name is (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile
PubChem CID164675253
Molecular FormulaC29H29F2NO2
Molecular Weight461.55 g/mol
Exact Mass461.22
IUPAC Name(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile
SMILESN#C/C(CCCOCc1ccccc1)=C(/CCCOCc1ccccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H29F2NO2/c30-27-17-26(18-28(31)19-27)29(14-8-16-34-22-24-11-5-2-6-12-24)25(20-32)13-7-15-33-21-23-9-3-1-4-10-23/h1-6,9-12,17-19H,7-8,13-16,21-22H2/b29-25-
InChIKeyYJQDPHBLHMOZQH-GNVQSUKOSA-N
XLogP7.24
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
potassium trifluoro(3-phenylmethoxypropyl)boranuide
CID 130588686
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
chloro 4-phenylmethoxybutanoate
CID 143253301
2-oxo-5-phenylmethoxypentanal
CID 166844444
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
3-oxo-7-phenylmethoxy-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 142731532
6-phenylmethoxyhexyl thiocyanate
CID 129069432
(2R)-3-(2-fluorophenyl)-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 170714569

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile (CID 164675253) is (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile is N#C/C(CCCOCc1ccccc1)=C(/CCCOCc1ccccc1)c1cc(F)cc(F)c1.
What is the InChIKey of (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile?
The InChIKey is YJQDPHBLHMOZQH-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H29F2NO2/c30-27-17-26(18-28(31)19-27)29(14-8-16-34-22-24-11-5-2-6-12-24)25(20-32)13-7-15-33-21-23-9-3-1-4-10-23/h1-6,9-12,17-19H,7-8,13-16,21-22H2/b29-25-.
What are the key properties of (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile?
(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile has a molecular weight of 461.55 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile is sourced from PubChem (CID 164675253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).