2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile

C25H22N2O3 — CID 175956515

IUPAC2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile
SMILESCN(C)/C=C(/Oc1ccccc1C#N)C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C25H22N2O3/c1-27(2)17-24(30-22-14-8-6-12-20(22)16-26)25(28)21-13-7-9-15-23(21)29-18-19-10-4-3-5-11-19/h3-15,17H,18H2,1-2H3/b24-17+
InChIKeyROYFXSWISYVLBH-JJIBRWJFSA-N
MW398.46 g/mol
LogP4.80
Rot. Bonds8

About 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile

2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile (PubChem CID 175956515) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile
PubChem CID175956515
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile
SMILESCN(C)/C=C(/Oc1ccccc1C#N)C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C25H22N2O3/c1-27(2)17-24(30-22-14-8-6-12-20(22)16-26)25(28)21-13-7-9-15-23(21)29-18-19-10-4-3-5-11-19/h3-15,17H,18H2,1-2H3/b24-17+
InChIKeyROYFXSWISYVLBH-JJIBRWJFSA-N
XLogP4.80
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 68850468
2-phenylmethoxybenzonitrile;propane
CID 142369146
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
(2-cyanophenyl) N-methyl-N-nitrosocarbamate
CID 21316917
2-phenylmethoxybenzoyl chloride
CID 10999355
3-[(2-cyanophenoxy)methyl]benzohydrazide
CID 63575853
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile (CID 175956515) is 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile is CN(C)/C=C(/Oc1ccccc1C#N)C(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile?
The InChIKey is ROYFXSWISYVLBH-JJIBRWJFSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-27(2)17-24(30-22-14-8-6-12-20(22)16-26)25(28)21-13-7-9-15-23(21)29-18-19-10-4-3-5-11-19/h3-15,17H,18H2,1-2H3/b24-17+.
What are the key properties of 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile?
2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile has a molecular weight of 398.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile is sourced from PubChem (CID 175956515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).