1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene

C51H51ClO4 — CID 91441898

IUPAC1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
SMILESC=C1[C@H](COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1ccc(Cl)c(Cc2ccc(CC)cc2)c1
InChIInChI=1S/C51H51ClO4/c1-3-38-24-26-39(27-25-38)30-45-31-44(28-29-47(45)52)48-37(2)46(36-53-32-40-16-8-4-9-17-40)49(54-33-41-18-10-5-11-19-41)51(56-35-43-22-14-7-15-23-43)50(48)55-34-42-20-12-6-13-21-42/h4-29,31,46,48-51H,2-3,30,32-36H2,1H3/t46-,48-,49?,50-,51?/m0/s1
InChIKeyMNLPWDJJHCEEII-WCJVMGSRSA-N
MW763.42 g/mol
LogP11.74
Rot. Bonds17

About 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene

1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene (PubChem CID 91441898) has the molecular formula C51H51ClO4 and a molecular weight of 763.42 g/mol. Its IUPAC name is 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
PubChem CID91441898
Molecular FormulaC51H51ClO4
Molecular Weight763.42 g/mol
Exact Mass762.35
IUPAC Name1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
SMILESC=C1[C@H](COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1ccc(Cl)c(Cc2ccc(CC)cc2)c1
InChIInChI=1S/C51H51ClO4/c1-3-38-24-26-39(27-25-38)30-45-31-44(28-29-47(45)52)48-37(2)46(36-53-32-40-16-8-4-9-17-40)49(54-33-41-18-10-5-11-19-41)51(56-35-43-22-14-7-15-23-43)50(48)55-34-42-20-12-6-13-21-42/h4-29,31,46,48-51H,2-3,30,32-36H2,1H3/t46-,48-,49?,50-,51?/m0/s1
InChIKeyMNLPWDJJHCEEII-WCJVMGSRSA-N
XLogP11.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.42
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide
CID 59738420
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
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
CID 59557722
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
[(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
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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene?
The IUPAC name of 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene (CID 91441898) is 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene?
The canonical SMILES for 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene is C=C1[C@H](COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1ccc(Cl)c(Cc2ccc(CC)cc2)c1.
What is the InChIKey of 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene?
The InChIKey is MNLPWDJJHCEEII-WCJVMGSRSA-N. The full InChI is InChI=1S/C51H51ClO4/c1-3-38-24-26-39(27-25-38)30-45-31-44(28-29-47(45)52)48-37(2)46(36-53-32-40-16-8-4-9-17-40)49(54-33-41-18-10-5-11-19-41)51(56-35-43-22-14-7-15-23-43)50(48)55-34-42-20-12-6-13-21-42/h4-29,31,46,48-51H,2-3,30,32-36H2,1H3/t46-,48-,49?,50-,51?/m0/s1.
What are the key properties of 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene?
1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene has a molecular weight of 763.42 g/mol, XLogP of 11.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene is sourced from PubChem (CID 91441898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).