[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone

C33H29NO — CID 174326576

IUPAC[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
SMILESCc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)CC=c2ccccc2=4)c(C)c1
InChIInChI=1S/C33H29NO/c1-21-8-3-6-13-32(21)34-24-15-17-25(22(2)20-24)33(35)31-12-7-11-27-29-16-14-23-9-4-5-10-26(23)28(29)18-19-30(27)31/h3-6,8-10,13-15,17-20,34H,7,11-12,16H2,1-2H3
InChIKeyQYFSDIBUDSVTIX-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.04
Rot. Bonds4

About [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone

[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone (PubChem CID 174326576) has the molecular formula C33H29NO and a molecular weight of 455.60 g/mol. Its IUPAC name is [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone.

Molecular Properties

Compound Name[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
PubChem CID174326576
Molecular FormulaC33H29NO
Molecular Weight455.60 g/mol
Exact Mass455.22
IUPAC Name[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
SMILESCc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)CC=c2ccccc2=4)c(C)c1
InChIInChI=1S/C33H29NO/c1-21-8-3-6-13-32(21)34-24-15-17-25(22(2)20-24)33(35)31-12-7-11-27-29-16-14-23-9-4-5-10-26(23)28(29)18-19-30(27)31/h3-6,8-10,13-15,17-20,34H,7,11-12,16H2,1-2H3
InChIKeyQYFSDIBUDSVTIX-UHFFFAOYSA-N
XLogP6.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone 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 [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone?
The IUPAC name of [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone (CID 174326576) is [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone.
What is the SMILES notation for [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone?
The canonical SMILES for [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone is Cc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)CC=c2ccccc2=4)c(C)c1.
What is the InChIKey of [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone?
The InChIKey is QYFSDIBUDSVTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO/c1-21-8-3-6-13-32(21)34-24-15-17-25(22(2)20-24)33(35)31-12-7-11-27-29-16-14-23-9-4-5-10-26(23)28(29)18-19-30(27)31/h3-6,8-10,13-15,17-20,34H,7,11-12,16H2,1-2H3.
What are the key properties of [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone?
[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone has a molecular weight of 455.60 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone is sourced from PubChem (CID 174326576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).