trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile

C21H19Cl2NO — CID 88740195

IUPACtrans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@]1(C#N)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H19Cl2NO/c1-20(2)18(12-19(22)23)21(20,14-24)13-15-7-6-10-17(11-15)25-16-8-4-3-5-9-16/h3-12,18H,13H2,1-2H3/t18-,21+/m1/s1
InChIKeyZERADPNSKDSZHE-NQIIRXRSSA-N
MW372.30 g/mol
LogP6.51
Rot. Bonds5

About trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile

trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile (PubChem CID 88740195) has the molecular formula C21H19Cl2NO and a molecular weight of 372.30 g/mol. Its IUPAC name is trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
PubChem CID88740195
Molecular FormulaC21H19Cl2NO
Molecular Weight372.30 g/mol
Exact Mass371.08
IUPAC Nametrans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@]1(C#N)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H19Cl2NO/c1-20(2)18(12-19(22)23)21(20,14-24)13-15-7-6-10-17(11-15)25-16-8-4-3-5-9-16/h3-12,18H,13H2,1-2H3/t18-,21+/m1/s1
InChIKeyZERADPNSKDSZHE-NQIIRXRSSA-N
XLogP6.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 131698687
trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 66646994
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
CID 6442896
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
CID 20571380
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 57346388
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 57346387

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile (CID 88740195) is trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile is CC1(C)[C@@H](C=C(Cl)Cl)[C@@]1(C#N)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is ZERADPNSKDSZHE-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H19Cl2NO/c1-20(2)18(12-19(22)23)21(20,14-24)13-15-7-6-10-17(11-15)25-16-8-4-3-5-9-16/h3-12,18H,13H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile?
trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 372.30 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 88740195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).