acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane

C38H40ClNO4 — CID 144637105

IUPACacetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
SMILESCC#N.CCOc1ccc(Cc2cc(C3OC4CCC4C(OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C36H37ClO4.C2H3N/c1-2-38-30-16-13-25(14-17-30)21-29-22-28(15-19-32(29)37)34-36(40-24-27-11-7-4-8-12-27)35(31-18-20-33(31)41-34)39-23-26-9-5-3-6-10-26;1-2-3/h3-17,19,22,31,33-36H,2,18,20-21,23-24H2,1H3;1H3/t31?,33?,34?,35?,36-;/m0./s1
InChIKeyHQERMYHWQWEVTR-DGMIAUKVSA-N
MW610.19 g/mol
LogP8.88
Rot. Bonds11

About acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane

acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane (PubChem CID 144637105) has the molecular formula C38H40ClNO4 and a molecular weight of 610.19 g/mol. Its IUPAC name is acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane.

Molecular Properties

Compound Nameacetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
PubChem CID144637105
Molecular FormulaC38H40ClNO4
Molecular Weight610.19 g/mol
Exact Mass609.26
IUPAC Nameacetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
SMILESCC#N.CCOc1ccc(Cc2cc(C3OC4CCC4C(OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C36H37ClO4.C2H3N/c1-2-38-30-16-13-25(14-17-30)21-29-22-28(15-19-32(29)37)34-36(40-24-27-11-7-4-8-12-27)35(31-18-20-33(31)41-34)39-23-26-9-5-3-6-10-26;1-2-3/h3-17,19,22,31,33-36H,2,18,20-21,23-24H2,1H3;1H3/t31?,33?,34?,35?,36-;/m0./s1
InChIKeyHQERMYHWQWEVTR-DGMIAUKVSA-N
XLogP8.88
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.19
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
(1R,3S,4R,5S,6R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methoxy-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 141431951
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 142746897
[(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-6-yl]methanol
CID 141431949
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
CID 123976746
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 144747197
6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 143847506

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane?
The IUPAC name of acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane (CID 144637105) is acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane.
What is the SMILES notation for acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane?
The canonical SMILES for acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane is CC#N.CCOc1ccc(Cc2cc(C3OC4CCC4C(OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane?
The InChIKey is HQERMYHWQWEVTR-DGMIAUKVSA-N. The full InChI is InChI=1S/C36H37ClO4.C2H3N/c1-2-38-30-16-13-25(14-17-30)21-29-22-28(15-19-32(29)37)34-36(40-24-27-11-7-4-8-12-27)35(31-18-20-33(31)41-34)39-23-26-9-5-3-6-10-26;1-2-3/h3-17,19,22,31,33-36H,2,18,20-21,23-24H2,1H3;1H3/t31?,33?,34?,35?,36-;/m0./s1.
What are the key properties of acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane?
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane has a molecular weight of 610.19 g/mol, XLogP of 8.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane is sourced from PubChem (CID 144637105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).