2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol

C34H36N2O2 — CID 171344100

IUPAC2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol
SMILESC=CCc1cc(CN(C)c2ccccc2)c(O)c(-c2cc(CC=C)c(O)c(CN(C)c3ccccc3)c2)c1
InChIInChI=1S/C34H36N2O2/c1-5-13-25-19-28(23-35(3)30-15-9-7-10-16-30)34(38)32(20-25)27-21-26(14-6-2)33(37)29(22-27)24-36(4)31-17-11-8-12-18-31/h5-12,15-22,37-38H,1-2,13-14,23-24H2,3-4H3
InChIKeyFNTHCMGFNDMAAM-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.49
Rot. Bonds11

About 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol

2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol (PubChem CID 171344100) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol
PubChem CID171344100
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol
SMILESC=CCc1cc(CN(C)c2ccccc2)c(O)c(-c2cc(CC=C)c(O)c(CN(C)c3ccccc3)c2)c1
InChIInChI=1S/C34H36N2O2/c1-5-13-25-19-28(23-35(3)30-15-9-7-10-16-30)34(38)32(20-25)27-21-26(14-6-2)33(37)29(22-27)24-36(4)31-17-11-8-12-18-31/h5-12,15-22,37-38H,1-2,13-14,23-24H2,3-4H3
InChIKeyFNTHCMGFNDMAAM-UHFFFAOYSA-N
XLogP7.49
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol?
The IUPAC name of 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol (CID 171344100) is 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol.
What is the SMILES notation for 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol?
The canonical SMILES for 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol is C=CCc1cc(CN(C)c2ccccc2)c(O)c(-c2cc(CC=C)c(O)c(CN(C)c3ccccc3)c2)c1.
What is the InChIKey of 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol?
The InChIKey is FNTHCMGFNDMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-5-13-25-19-28(23-35(3)30-15-9-7-10-16-30)34(38)32(20-25)27-21-26(14-6-2)33(37)29(22-27)24-36(4)31-17-11-8-12-18-31/h5-12,15-22,37-38H,1-2,13-14,23-24H2,3-4H3.
What are the key properties of 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol?
2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol has a molecular weight of 504.67 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[(N-methylanilino)methyl]-5-prop-2-enylphenyl]-6-[(N-methylanilino)methyl]-4-prop-2-enylphenol is sourced from PubChem (CID 171344100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).