4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol

C36H40O4 — CID 158548885

IUPAC4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol
SMILESCC1(C)CC(C)(c2ccc(O)cc2)Oc2ccccc21.CC1(C)CC(C)(c2ccc(O)cc2)c2ccccc2O1
InChIInChI=1S/2C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17;1-17(2)12-18(3,13-8-10-14(19)11-9-13)20-16-7-5-4-6-15(16)17/h2*4-11,19H,12H2,1-3H3
InChIKeyHPLUJNPHIOMERV-UHFFFAOYSA-N
MW536.71 g/mol
LogP8.63
Rot. Bonds2

About 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol

4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol (PubChem CID 158548885) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol.

Molecular Properties

Compound Name4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol
PubChem CID158548885
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol
SMILESCC1(C)CC(C)(c2ccc(O)cc2)Oc2ccccc21.CC1(C)CC(C)(c2ccc(O)cc2)c2ccccc2O1
InChIInChI=1S/2C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17;1-17(2)12-18(3,13-8-10-14(19)11-9-13)20-16-7-5-4-6-15(16)17/h2*4-11,19H,12H2,1-3H3
InChIKeyHPLUJNPHIOMERV-UHFFFAOYSA-N
XLogP8.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol?
The IUPAC name of 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol (CID 158548885) is 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol.
What is the SMILES notation for 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol?
The canonical SMILES for 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol is CC1(C)CC(C)(c2ccc(O)cc2)Oc2ccccc21.CC1(C)CC(C)(c2ccc(O)cc2)c2ccccc2O1.
What is the InChIKey of 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol?
The InChIKey is HPLUJNPHIOMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17;1-17(2)12-18(3,13-8-10-14(19)11-9-13)20-16-7-5-4-6-15(16)17/h2*4-11,19H,12H2,1-3H3.
What are the key properties of 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol?
4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol has a molecular weight of 536.71 g/mol, XLogP of 8.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol is sourced from PubChem (CID 158548885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).