2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile

C42H40ClNO5 — CID 67994956

IUPAC2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
SMILESN#CCc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C42H40ClNO5/c43-37-22-21-36(25-35(37)23-24-44)39-41(47-28-33-17-9-3-10-18-33)42(48-29-34-19-11-4-12-20-34)40(46-27-32-15-7-2-8-16-32)38(49-39)30-45-26-31-13-5-1-6-14-31/h1-22,25,38-42H,23,26-30H2
InChIKeyFRIBOEXQZIPXTL-UHFFFAOYSA-N
MW674.24 g/mol
LogP8.82
Rot. Bonds15

About 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile

2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile (PubChem CID 67994956) has the molecular formula C42H40ClNO5 and a molecular weight of 674.24 g/mol. Its IUPAC name is 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
PubChem CID67994956
Molecular FormulaC42H40ClNO5
Molecular Weight674.24 g/mol
Exact Mass673.26
IUPAC Name2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
SMILESN#CCc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C42H40ClNO5/c43-37-22-21-36(25-35(37)23-24-44)39-41(47-28-33-17-9-3-10-18-33)42(48-29-34-19-11-4-12-20-34)40(46-27-32-15-7-2-8-16-32)38(49-39)30-45-26-31-13-5-1-6-14-31/h1-22,25,38-42H,23,26-30H2
InChIKeyFRIBOEXQZIPXTL-UHFFFAOYSA-N
XLogP8.82
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.24
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile
CID 67288632
N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
CID 140617238
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
CID 67995269
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 77260222
methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 67288462
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
CID 77260102
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dichloroquinazoline
CID 155224407

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile (CID 67994956) is 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile is N#CCc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile?
The InChIKey is FRIBOEXQZIPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClNO5/c43-37-22-21-36(25-35(37)23-24-44)39-41(47-28-33-17-9-3-10-18-33)42(48-29-34-19-11-4-12-20-34)40(46-27-32-15-7-2-8-16-32)38(49-39)30-45-26-31-13-5-1-6-14-31/h1-22,25,38-42H,23,26-30H2.
What are the key properties of 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile?
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile has a molecular weight of 674.24 g/mol, XLogP of 8.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile is sourced from PubChem (CID 67994956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).