[5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol

C36H36N2O2 — CID 58038434

IUPAC[5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol
SMILESCOc1cc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(CO)c2)ccc1N(C)c1ccc(C)cc1
InChIInChI=1S/C36H36N2O2/c1-25-6-14-31(15-7-25)37(4)35-21-13-29(23-36(35)40-5)28-12-20-34(30(22-28)24-39)38(32-16-8-26(2)9-17-32)33-18-10-27(3)11-19-33/h6-23,39H,24H2,1-5H3
InChIKeyMSTKKTUPVCEGKH-UHFFFAOYSA-N
MW528.70 g/mol
LogP9.02
Rot. Bonds8

About [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol

[5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol (PubChem CID 58038434) has the molecular formula C36H36N2O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol.

Molecular Properties

Compound Name[5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol
PubChem CID58038434
Molecular FormulaC36H36N2O2
Molecular Weight528.70 g/mol
Exact Mass528.28
IUPAC Name[5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol
SMILESCOc1cc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(CO)c2)ccc1N(C)c1ccc(C)cc1
InChIInChI=1S/C36H36N2O2/c1-25-6-14-31(15-7-25)37(4)35-21-13-29(23-36(35)40-5)28-12-20-34(30(22-28)24-39)38(32-16-8-26(2)9-17-32)33-18-10-27(3)11-19-33/h6-23,39H,24H2,1-5H3
InChIKeyMSTKKTUPVCEGKH-UHFFFAOYSA-N
XLogP9.02
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol?
The IUPAC name of [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol (CID 58038434) is [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol.
What is the SMILES notation for [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol?
The canonical SMILES for [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol is COc1cc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(CO)c2)ccc1N(C)c1ccc(C)cc1.
What is the InChIKey of [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol?
The InChIKey is MSTKKTUPVCEGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O2/c1-25-6-14-31(15-7-25)37(4)35-21-13-29(23-36(35)40-5)28-12-20-34(30(22-28)24-39)38(32-16-8-26(2)9-17-32)33-18-10-27(3)11-19-33/h6-23,39H,24H2,1-5H3.
What are the key properties of [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol?
[5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol has a molecular weight of 528.70 g/mol, XLogP of 9.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(N,4-dimethylanilino)-3-methoxyphenyl]-2-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanol is sourced from PubChem (CID 58038434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).