bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate

C22H31NO5 — CID 15987153

IUPACbis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate
SMILESCC(=O)Nc1ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C22H31NO5/c1-15(24)23-17-10-8-16(9-11-17)12-18(19(25)27-13-21(2,3)4)20(26)28-14-22(5,6)7/h8-12H,13-14H2,1-7H3,(H,23,24)
InChIKeyNRDRVIWMNAMFIS-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.21
Rot. Bonds6

About bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate

bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate (PubChem CID 15987153) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate
PubChem CID15987153
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Namebis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate
SMILESCC(=O)Nc1ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C22H31NO5/c1-15(24)23-17-10-8-16(9-11-17)12-18(19(25)27-13-21(2,3)4)20(26)28-14-22(5,6)7/h8-12H,13-14H2,1-7H3,(H,23,24)
InChIKeyNRDRVIWMNAMFIS-UHFFFAOYSA-N
XLogP4.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate 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

2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate
CID 88945095
N-[4-(2,2-dimethylpropyl)phenyl]acetamide
CID 825793
N-[4-[(E)-2-pyridin-4-ylbut-1-enyl]phenyl]acetamide
CID 6283396
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
N-[4-(2-hydroxy-2-methylpropoxy)phenyl]acetamide
CID 60879910
diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
CID 159438211
3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid
CID 79629806
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
2,2-dimethylpropyl N-[4-(methanesulfonamido)phenyl]carbamate
CID 141231042
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate (CID 15987153) is bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate is CC(=O)Nc1ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc1.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate?
The InChIKey is NRDRVIWMNAMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-15(24)23-17-10-8-16(9-11-17)12-18(19(25)27-13-21(2,3)4)20(26)28-14-22(5,6)7/h8-12H,13-14H2,1-7H3,(H,23,24).
What are the key properties of bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate?
bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate has a molecular weight of 389.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate is sourced from PubChem (CID 15987153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).