3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile

C18H18ClNO2 — CID 82185994

IUPAC3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile
SMILESCCOc1cc(CCC#N)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO2/c1-2-21-18-12-14(6-4-10-20)8-9-17(18)22-13-15-5-3-7-16(19)11-15/h3,5,7-9,11-12H,2,4,6,13H2,1H3
InChIKeyTWDQNAJQUDKKSV-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.77
Rot. Bonds7

About 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile

3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile (PubChem CID 82185994) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile
PubChem CID82185994
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile
SMILESCCOc1cc(CCC#N)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO2/c1-2-21-18-12-14(6-4-10-20)8-9-17(18)22-13-15-5-3-7-16(19)11-15/h3,5,7-9,11-12H,2,4,6,13H2,1H3
InChIKeyTWDQNAJQUDKKSV-UHFFFAOYSA-N
XLogP4.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866352
3-(4-chloro-3-ethoxyphenyl)propanenitrile
CID 84781038
(2S)-1-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propan-2-ol
CID 51997058
N-[2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]ethyl]-2-cyanoacetamide
CID 22686252
(1R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-1-phenylethanol
CID 51992940
1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene
CID 6035841
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992922
(1R)-1-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethanol
CID 63364382
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-ethoxybenzene
CID 43324667
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
2-[(3-chlorophenyl)methoxy]-6-methoxybenzonitrile
CID 53423180
1-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine
CID 60882964

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile?
The IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile (CID 82185994) is 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile is CCOc1cc(CCC#N)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile?
The InChIKey is TWDQNAJQUDKKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-2-21-18-12-14(6-4-10-20)8-9-17(18)22-13-15-5-3-7-16(19)11-15/h3,5,7-9,11-12H,2,4,6,13H2,1H3.
What are the key properties of 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile?
3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile has a molecular weight of 315.80 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile is sourced from PubChem (CID 82185994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).