ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate

C46H53ClO7 — CID 144812992

IUPACethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate
SMILESCC.COC[C@@]1(C(=O)OC)CC(OCc2ccccc2)CC(c2ccc(Cl)c(Cc3ccc(OCc4ccccc4)cc3)c2)O1.COCc1ccccc1
InChIInChI=1S/C36H37ClO6.C8H10O.C2H6/c1-39-25-36(35(38)40-2)22-32(42-24-28-11-7-4-8-12-28)21-34(43-36)29-15-18-33(37)30(20-29)19-26-13-16-31(17-14-26)41-23-27-9-5-3-6-10-27;1-9-7-8-5-3-2-4-6-8;1-2/h3-18,20,32,34H,19,21-25H2,1-2H3;2-6H,7H2,1H3;1-2H3/t32?,34?,36-;;/m1../s1
InChIKeyCLEIGHINVBCOPK-BLKWZWMTSA-N
MW753.38 g/mol
LogP10.36
Rot. Bonds14

About ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate

ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 144812992) has the molecular formula C46H53ClO7 and a molecular weight of 753.38 g/mol. Its IUPAC name is ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate
PubChem CID144812992
Molecular FormulaC46H53ClO7
Molecular Weight753.38 g/mol
Exact Mass752.35
IUPAC Nameethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate
SMILESCC.COC[C@@]1(C(=O)OC)CC(OCc2ccccc2)CC(c2ccc(Cl)c(Cc3ccc(OCc4ccccc4)cc3)c2)O1.COCc1ccccc1
InChIInChI=1S/C36H37ClO6.C8H10O.C2H6/c1-39-25-36(35(38)40-2)22-32(42-24-28-11-7-4-8-12-28)21-34(43-36)29-15-18-33(37)30(20-29)19-26-13-16-31(17-14-26)41-23-27-9-5-3-6-10-27;1-9-7-8-5-3-2-4-6-8;1-2/h3-18,20,32,34H,19,21-25H2,1-2H3;2-6H,7H2,1H3;1-2H3/t32?,34?,36-;;/m1../s1
InChIKeyCLEIGHINVBCOPK-BLKWZWMTSA-N
XLogP10.36
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.38
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134
(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde
CID 88556203
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 144747197
3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane
CID 144637098
[(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
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
CID 126714878
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid
CID 141390132
(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
[(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

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate (CID 144812992) is ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate is CC.COC[C@@]1(C(=O)OC)CC(OCc2ccccc2)CC(c2ccc(Cl)c(Cc3ccc(OCc4ccccc4)cc3)c2)O1.COCc1ccccc1.
What is the InChIKey of ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is CLEIGHINVBCOPK-BLKWZWMTSA-N. The full InChI is InChI=1S/C36H37ClO6.C8H10O.C2H6/c1-39-25-36(35(38)40-2)22-32(42-24-28-11-7-4-8-12-28)21-34(43-36)29-15-18-33(37)30(20-29)19-26-13-16-31(17-14-26)41-23-27-9-5-3-6-10-27;1-9-7-8-5-3-2-4-6-8;1-2/h3-18,20,32,34H,19,21-25H2,1-2H3;2-6H,7H2,1H3;1-2H3/t32?,34?,36-;;/m1../s1.
What are the key properties of ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate?
ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 753.38 g/mol, XLogP of 10.36, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 144812992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).