4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol

C42H47NO6 — CID 20809986

IUPAC4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
SMILESCc1ccc(N(c2ccc(C(C)(C)c3cc(CO)c(O)c(CO)c3)cc2)c2ccc(C(C)(C)c3cc(CO)c(O)c(CO)c3)cc2)cc1C
InChIInChI=1S/C42H47NO6/c1-26-7-12-38(17-27(26)2)43(36-13-8-32(9-14-36)41(3,4)34-18-28(22-44)39(48)29(19-34)23-45)37-15-10-33(11-16-37)42(5,6)35-20-30(24-46)40(49)31(21-35)25-47/h7-21,44-49H,22-25H2,1-6H3
InChIKeyIPFCQEILJLNXII-UHFFFAOYSA-N
MW661.84 g/mol
LogP7.81
Rot. Bonds11

About 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol

4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol (PubChem CID 20809986) has the molecular formula C42H47NO6 and a molecular weight of 661.84 g/mol. Its IUPAC name is 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
PubChem CID20809986
Molecular FormulaC42H47NO6
Molecular Weight661.84 g/mol
Exact Mass661.34
IUPAC Name4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
SMILESCc1ccc(N(c2ccc(C(C)(C)c3cc(CO)c(O)c(CO)c3)cc2)c2ccc(C(C)(C)c3cc(CO)c(O)c(CO)c3)cc2)cc1C
InChIInChI=1S/C42H47NO6/c1-26-7-12-38(17-27(26)2)43(36-13-8-32(9-14-36)41(3,4)34-18-28(22-44)39(48)29(19-34)23-45)37-15-10-33(11-16-37)42(5,6)35-20-30(24-46)40(49)31(21-35)25-47/h7-21,44-49H,22-25H2,1-6H3
InChIKeyIPFCQEILJLNXII-UHFFFAOYSA-N
XLogP7.81
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol (CID 20809986) is 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol is Cc1ccc(N(c2ccc(C(C)(C)c3cc(CO)c(O)c(CO)c3)cc2)c2ccc(C(C)(C)c3cc(CO)c(O)c(CO)c3)cc2)cc1C.
What is the InChIKey of 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?
The InChIKey is IPFCQEILJLNXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47NO6/c1-26-7-12-38(17-27(26)2)43(36-13-8-32(9-14-36)41(3,4)34-18-28(22-44)39(48)29(19-34)23-45)37-15-10-33(11-16-37)42(5,6)35-20-30(24-46)40(49)31(21-35)25-47/h7-21,44-49H,22-25H2,1-6H3.
What are the key properties of 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?
4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol has a molecular weight of 661.84 g/mol, XLogP of 7.81, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol is sourced from PubChem (CID 20809986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).