4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol

C47H45Cl3O6 — CID 131976744

IUPAC4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol
SMILESCOc1ccc(C)cc1Cc1cc(C)cc(Cc2cc(COc3ccc(Cl)cc3Cc3cc(Cl)cc(Cc4cc(Cl)ccc4OC)c3OC)ccc2O)c1OC
InChIInChI=1S/C47H45Cl3O6/c1-28-7-12-43(52-3)32(15-28)20-36-17-29(2)16-35(46(36)54-5)19-31-18-30(8-11-42(31)51)27-56-45-14-10-40(49)24-34(45)22-38-26-41(50)25-37(47(38)55-6)21-33-23-39(48)9-13-44(33)53-4/h7-18,23-26,51H,19-22,27H2,1-6H3
InChIKeyKPNMFRSMTPJGFA-UHFFFAOYSA-N
MW812.23 g/mol
LogP11.95
Rot. Bonds15

About 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol

4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol (PubChem CID 131976744) has the molecular formula C47H45Cl3O6 and a molecular weight of 812.23 g/mol. Its IUPAC name is 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol
PubChem CID131976744
Molecular FormulaC47H45Cl3O6
Molecular Weight812.23 g/mol
Exact Mass810.23
IUPAC Name4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol
SMILESCOc1ccc(C)cc1Cc1cc(C)cc(Cc2cc(COc3ccc(Cl)cc3Cc3cc(Cl)cc(Cc4cc(Cl)ccc4OC)c3OC)ccc2O)c1OC
InChIInChI=1S/C47H45Cl3O6/c1-28-7-12-43(52-3)32(15-28)20-36-17-29(2)16-35(46(36)54-5)19-31-18-30(8-11-42(31)51)27-56-45-14-10-40(49)24-34(45)22-38-26-41(50)25-37(47(38)55-6)21-33-23-39(48)9-13-44(33)53-4/h7-18,23-26,51H,19-22,27H2,1-6H3
InChIKeyKPNMFRSMTPJGFA-UHFFFAOYSA-N
XLogP11.95
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.23
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol?
The IUPAC name of 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol (CID 131976744) is 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol.
What is the SMILES notation for 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol?
The canonical SMILES for 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol is COc1ccc(C)cc1Cc1cc(C)cc(Cc2cc(COc3ccc(Cl)cc3Cc3cc(Cl)cc(Cc4cc(Cl)ccc4OC)c3OC)ccc2O)c1OC.
What is the InChIKey of 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol?
The InChIKey is KPNMFRSMTPJGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45Cl3O6/c1-28-7-12-43(52-3)32(15-28)20-36-17-29(2)16-35(46(36)54-5)19-31-18-30(8-11-42(31)51)27-56-45-14-10-40(49)24-34(45)22-38-26-41(50)25-37(47(38)55-6)21-33-23-39(48)9-13-44(33)53-4/h7-18,23-26,51H,19-22,27H2,1-6H3.
What are the key properties of 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol?
4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol has a molecular weight of 812.23 g/mol, XLogP of 11.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[[5-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-methoxyphenyl]methyl]phenoxy]methyl]-2-[[2-methoxy-3-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]phenol is sourced from PubChem (CID 131976744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).