[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

C27H32Cl2N2O7 — CID 505636

IUPAC[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCOCCOCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C27H32Cl2N2O7/c1-27(2,17-37-13-12-36-5)38-26(35)23(32)15-24(33)31(16-18-6-11-21(28)22(29)14-18)20-9-7-19(8-10-20)25(34)30(3)4/h6-11,14H,12-13,15-17H2,1-5H3
InChIKeyVVCSBVDNAWKFSH-UHFFFAOYSA-N
MW567.47 g/mol
LogP4.17
Rot. Bonds13

About [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505636) has the molecular formula C27H32Cl2N2O7 and a molecular weight of 567.47 g/mol. Its IUPAC name is [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505636
Molecular FormulaC27H32Cl2N2O7
Molecular Weight567.47 g/mol
Exact Mass566.16
IUPAC Name[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCOCCOCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C27H32Cl2N2O7/c1-27(2,17-37-13-12-36-5)38-26(35)23(32)15-24(33)31(16-18-6-11-21(28)22(29)14-18)20-9-7-19(8-10-20)25(34)30(3)4/h6-11,14H,12-13,15-17H2,1-5H3
InChIKeyVVCSBVDNAWKFSH-UHFFFAOYSA-N
XLogP4.17
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate 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 [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505636) is [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is COCCOCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is VVCSBVDNAWKFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O7/c1-27(2,17-37-13-12-36-5)38-26(35)23(32)15-24(33)31(16-18-6-11-21(28)22(29)14-18)20-9-7-19(8-10-20)25(34)30(3)4/h6-11,14H,12-13,15-17H2,1-5H3.
What are the key properties of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 567.47 g/mol, XLogP of 4.17, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).