1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene

C36H35ClF2O3 — CID 126714878

IUPAC1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
SMILESCCOc1ccc(Cc2cc(C3C[C@@H](OCc4ccccc4)C/C(=C\OCc4ccccc4)C3(F)F)ccc2Cl)cc1
InChIInChI=1S/C36H35ClF2O3/c1-2-41-32-16-13-26(14-17-32)19-30-20-29(15-18-35(30)37)34-22-33(42-24-28-11-7-4-8-12-28)21-31(36(34,38)39)25-40-23-27-9-5-3-6-10-27/h3-18,20,25,33-34H,2,19,21-24H2,1H3/b31-25+/t33-,34?/m0/s1
InChIKeyJJEXHGQESPHBBC-BGLNBVIZSA-N
MW589.12 g/mol
LogP9.53
Rot. Bonds11

About 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene

1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene (PubChem CID 126714878) has the molecular formula C36H35ClF2O3 and a molecular weight of 589.12 g/mol. Its IUPAC name is 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
PubChem CID126714878
Molecular FormulaC36H35ClF2O3
Molecular Weight589.12 g/mol
Exact Mass588.22
IUPAC Name1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
SMILESCCOc1ccc(Cc2cc(C3C[C@@H](OCc4ccccc4)C/C(=C\OCc4ccccc4)C3(F)F)ccc2Cl)cc1
InChIInChI=1S/C36H35ClF2O3/c1-2-41-32-16-13-26(14-17-32)19-30-20-29(15-18-35(30)37)34-22-33(42-24-28-11-7-4-8-12-28)21-31(36(34,38)39)25-40-23-27-9-5-3-6-10-27/h3-18,20,25,33-34H,2,19,21-24H2,1H3/b31-25+/t33-,34?/m0/s1
InChIKeyJJEXHGQESPHBBC-BGLNBVIZSA-N
XLogP9.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(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
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane
CID 58178468
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 144747197
[(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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
CID 123976746
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 144637105
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene?
The IUPAC name of 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene (CID 126714878) is 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene?
The canonical SMILES for 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene is CCOc1ccc(Cc2cc(C3C[C@@H](OCc4ccccc4)C/C(=C\OCc4ccccc4)C3(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene?
The InChIKey is JJEXHGQESPHBBC-BGLNBVIZSA-N. The full InChI is InChI=1S/C36H35ClF2O3/c1-2-41-32-16-13-26(14-17-32)19-30-20-29(15-18-35(30)37)34-22-33(42-24-28-11-7-4-8-12-28)21-31(36(34,38)39)25-40-23-27-9-5-3-6-10-27/h3-18,20,25,33-34H,2,19,21-24H2,1H3/b31-25+/t33-,34?/m0/s1.
What are the key properties of 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene?
1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene has a molecular weight of 589.12 g/mol, XLogP of 9.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene is sourced from PubChem (CID 126714878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).