methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate

C42H29Cl4NO4 — CID 99682607

IUPACmethyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C42H29Cl4NO4/c1-51-40(49)41(23-47)32(28-13-16-33(43)35(45)20-28)22-42(50,31-15-12-25-7-3-5-9-27(25)19-31)38(37(41)29-14-17-34(44)36(46)21-29)39(48)30-11-10-24-6-2-4-8-26(24)18-30/h2-21,32,37-38,50H,22H2,1H3/t32-,37-,38-,41+,42-/m0/s1
InChIKeyCEZWFUSDFUFGIB-IPRBCUQGSA-N
MW753.51 g/mol
LogP10.95
Rot. Bonds6

About methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate

methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate (PubChem CID 99682607) has the molecular formula C42H29Cl4NO4 and a molecular weight of 753.51 g/mol. Its IUPAC name is methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate
PubChem CID99682607
Molecular FormulaC42H29Cl4NO4
Molecular Weight753.51 g/mol
Exact Mass751.09
IUPAC Namemethyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C42H29Cl4NO4/c1-51-40(49)41(23-47)32(28-13-16-33(43)35(45)20-28)22-42(50,31-15-12-25-7-3-5-9-27(25)19-31)38(37(41)29-14-17-34(44)36(46)21-29)39(48)30-11-10-24-6-2-4-8-26(24)18-30/h2-21,32,37-38,50H,22H2,1H3/t32-,37-,38-,41+,42-/m0/s1
InChIKeyCEZWFUSDFUFGIB-IPRBCUQGSA-N
XLogP10.95
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.51
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate (CID 99682607) is methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate is COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate?
The InChIKey is CEZWFUSDFUFGIB-IPRBCUQGSA-N. The full InChI is InChI=1S/C42H29Cl4NO4/c1-51-40(49)41(23-47)32(28-13-16-33(43)35(45)20-28)22-42(50,31-15-12-25-7-3-5-9-27(25)19-31)38(37(41)29-14-17-34(44)36(46)21-29)39(48)30-11-10-24-6-2-4-8-26(24)18-30/h2-21,32,37-38,50H,22H2,1H3/t32-,37-,38-,41+,42-/m0/s1.
What are the key properties of methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate?
methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate has a molecular weight of 753.51 g/mol, XLogP of 10.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 99682607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).