dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate

C17H21NO4 — CID 174793520

IUPACdimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate
SMILESCOC(=O)C=CC(C(=O)OC)=C(CN)CCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)11-10-15(17(20)22-2)14(12-18)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12,18H2,1-2H3
InChIKeyMHTWVLQBVSSGRD-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.78
Rot. Bonds7

About dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate

dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate (PubChem CID 174793520) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate
PubChem CID174793520
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate
SMILESCOC(=O)C=CC(C(=O)OC)=C(CN)CCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)11-10-15(17(20)22-2)14(12-18)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12,18H2,1-2H3
InChIKeyMHTWVLQBVSSGRD-UHFFFAOYSA-N
XLogP1.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate 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

methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
methyl (Z)-3-methoxy-5-phenylpent-2-enoate
CID 101474318
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
methyl 3-ethyl-5-phenylpent-2-enoate
CID 71347838
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
CID 139293115
dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
CID 86714162
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
CID 132537123
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate?
The IUPAC name of dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate (CID 174793520) is dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate.
What is the SMILES notation for dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate?
The canonical SMILES for dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate is COC(=O)C=CC(C(=O)OC)=C(CN)CCc1ccccc1.
What is the InChIKey of dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate?
The InChIKey is MHTWVLQBVSSGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(19)11-10-15(17(20)22-2)14(12-18)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12,18H2,1-2H3.
What are the key properties of dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate?
dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate has a molecular weight of 303.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1-amino-4-phenylbutan-2-ylidene)pent-2-enedioate is sourced from PubChem (CID 174793520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).