bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate

C30H40Cl4N2O4 — CID 56984014

IUPACbis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate
SMILESCC(N)CC(OC(=O)C(=O)OC(CC(C)N)C(C)(C)Cc1cc(Cl)cc(Cl)c1)C(C)(C)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H40Cl4N2O4/c1-17(35)7-25(29(3,4)15-19-9-21(31)13-22(32)10-19)39-27(37)28(38)40-26(8-18(2)36)30(5,6)16-20-11-23(33)14-24(34)12-20/h9-14,17-18,25-26H,7-8,15-16,35-36H2,1-6H3
InChIKeySVXFTHUWTHVXJD-UHFFFAOYSA-N
MW634.47 g/mol
LogP7.44
Rot. Bonds12

About bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate

bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate (PubChem CID 56984014) has the molecular formula C30H40Cl4N2O4 and a molecular weight of 634.47 g/mol. Its IUPAC name is bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate.

Molecular Properties

Compound Namebis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate
PubChem CID56984014
Molecular FormulaC30H40Cl4N2O4
Molecular Weight634.47 g/mol
Exact Mass632.17
IUPAC Namebis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate
SMILESCC(N)CC(OC(=O)C(=O)OC(CC(C)N)C(C)(C)Cc1cc(Cl)cc(Cl)c1)C(C)(C)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H40Cl4N2O4/c1-17(35)7-25(29(3,4)15-19-9-21(31)13-22(32)10-19)39-27(37)28(38)40-26(8-18(2)36)30(5,6)16-20-11-23(33)14-24(34)12-20/h9-14,17-18,25-26H,7-8,15-16,35-36H2,1-6H3
InChIKeySVXFTHUWTHVXJD-UHFFFAOYSA-N
XLogP7.44
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate 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

(2S)-1-[(3,5-dichlorophenyl)methoxy]propan-2-amine
CID 97057927
propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate
CID 70505282
2-amino-N-[(3,5-dichlorophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76894842
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
1,3-dichloro-5-[2-[1-(3,5-dichlorophenyl)-2-methylpropan-2-yl]sulfanyl-2-methylpropyl]benzene
CID 18431890
(3R)-3-amino-3-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-ol
CID 131396220
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
N-(3-aminobutyl)-2-(3,5-dichlorophenoxy)acetamide;hydrochloride
CID 119496606
2-chloro-4-(4-chlorophenyl)-3,3-dimethylbutanamide
CID 140676450
(2S)-2-[(3,5-dichlorophenyl)methyl-methylamino]propanamide
CID 94190668

Frequently Asked Questions

What is the IUPAC name of bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate?
The IUPAC name of bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate (CID 56984014) is bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate.
What is the SMILES notation for bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate?
The canonical SMILES for bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate is CC(N)CC(OC(=O)C(=O)OC(CC(C)N)C(C)(C)Cc1cc(Cl)cc(Cl)c1)C(C)(C)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate?
The InChIKey is SVXFTHUWTHVXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl4N2O4/c1-17(35)7-25(29(3,4)15-19-9-21(31)13-22(32)10-19)39-27(37)28(38)40-26(8-18(2)36)30(5,6)16-20-11-23(33)14-24(34)12-20/h9-14,17-18,25-26H,7-8,15-16,35-36H2,1-6H3.
What are the key properties of bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate?
bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate has a molecular weight of 634.47 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate is sourced from PubChem (CID 56984014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).