3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane

C32H41NO3 — CID 145208361

IUPAC3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane
SMILESCC.Cc1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4C3)c2)C(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C30H35NO3.C2H6/c1-20-10-13-26(22(3)16-20)28(30(4,5)29(32)33)23-12-11-21(2)25(17-23)19-31-14-15-34-27-9-7-6-8-24(27)18-31;1-2/h6-13,16-17,28H,14-15,18-19H2,1-5H3,(H,32,33);1-2H3
InChIKeyMCSBOMGAYNMMDN-UHFFFAOYSA-N
MW487.68 g/mol
LogP7.28
Rot. Bonds6

About 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane

3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane (PubChem CID 145208361) has the molecular formula C32H41NO3 and a molecular weight of 487.68 g/mol. Its IUPAC name is 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane.

Molecular Properties

Compound Name3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane
PubChem CID145208361
Molecular FormulaC32H41NO3
Molecular Weight487.68 g/mol
Exact Mass487.31
IUPAC Name3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane
SMILESCC.Cc1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4C3)c2)C(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C30H35NO3.C2H6/c1-20-10-13-26(22(3)16-20)28(30(4,5)29(32)33)23-12-11-21(2)25(17-23)19-31-14-15-34-27-9-7-6-8-24(27)18-31;1-2/h6-13,16-17,28H,14-15,18-19H2,1-5H3,(H,32,33);1-2H3
InChIKeyMCSBOMGAYNMMDN-UHFFFAOYSA-N
XLogP7.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135142089
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155363671
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364358
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208556
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 145208592
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
(Z)-6-amino-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-7-(ethylamino)-2,2-dimethylhept-6-enoic acid;propane
CID 145208702

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane?
The IUPAC name of 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane (CID 145208361) is 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane.
What is the SMILES notation for 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane?
The canonical SMILES for 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane is CC.Cc1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4C3)c2)C(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane?
The InChIKey is MCSBOMGAYNMMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3.C2H6/c1-20-10-13-26(22(3)16-20)28(30(4,5)29(32)33)23-12-11-21(2)25(17-23)19-31-14-15-34-27-9-7-6-8-24(27)18-31;1-2/h6-13,16-17,28H,14-15,18-19H2,1-5H3,(H,32,33);1-2H3.
What are the key properties of 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane?
3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane has a molecular weight of 487.68 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane is sourced from PubChem (CID 145208361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).