2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile

C39H37NO3 — CID 70047419

IUPAC2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile
SMILESCC(Oc1ccc(CC#N)c(CCc2cccc(OCc3ccccc3)c2)c1OC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37NO3/c1-29(33-16-8-4-9-17-33)42-38-24-22-35(25-26-40)37(39(38)43-30(2)34-18-10-5-11-19-34)23-21-31-15-12-20-36(27-31)41-28-32-13-6-3-7-14-32/h3-20,22,24,27,29-30H,21,23,25,28H2,1-2H3
InChIKeyGBMCRTSMRJYZHM-UHFFFAOYSA-N
MW567.73 g/mol
LogP9.40
Rot. Bonds13

About 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile

2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile (PubChem CID 70047419) has the molecular formula C39H37NO3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile
PubChem CID70047419
Molecular FormulaC39H37NO3
Molecular Weight567.73 g/mol
Exact Mass567.28
IUPAC Name2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile
SMILESCC(Oc1ccc(CC#N)c(CCc2cccc(OCc3ccccc3)c2)c1OC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37NO3/c1-29(33-16-8-4-9-17-33)42-38-24-22-35(25-26-40)37(39(38)43-30(2)34-18-10-5-11-19-34)23-21-31-15-12-20-36(27-31)41-28-32-13-6-3-7-14-32/h3-20,22,24,27,29-30H,21,23,25,28H2,1-2H3
InChIKeyGBMCRTSMRJYZHM-UHFFFAOYSA-N
XLogP9.40
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-4-[2-(3-phenylmethoxyphenyl)ethoxy]phenyl]acetonitrile
CID 142620478
1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride
CID 23044073
1-phenylmethoxy-3-propylbenzene
CID 58977798
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
2-(2-methylpropylamino)-2-(3-phenylmethoxyphenyl)acetonitrile
CID 84816546
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
2-[3-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
CID 170886344
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
2-methoxy-2-(3-phenylmethoxyphenyl)acetaldehyde
CID 87552555
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile?
The IUPAC name of 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile (CID 70047419) is 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile is CC(Oc1ccc(CC#N)c(CCc2cccc(OCc3ccccc3)c2)c1OC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile?
The InChIKey is GBMCRTSMRJYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO3/c1-29(33-16-8-4-9-17-33)42-38-24-22-35(25-26-40)37(39(38)43-30(2)34-18-10-5-11-19-34)23-21-31-15-12-20-36(27-31)41-28-32-13-6-3-7-14-32/h3-20,22,24,27,29-30H,21,23,25,28H2,1-2H3.
What are the key properties of 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile?
2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile has a molecular weight of 567.73 g/mol, XLogP of 9.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile is sourced from PubChem (CID 70047419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).