diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate

C19H25NO5 — CID 14547771

IUPACdiethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate
SMILESCCOC(=O)CC(C(=O)NCC/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-3-24-17(21)14-16(19(23)25-4-2)18(22)20-13-9-8-12-15-10-6-5-7-11-15/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,20,22)/b12-8+
InChIKeyDHPUOWZDACOKGP-XYOKQWHBSA-N
MW347.41 g/mol
LogP2.34
Rot. Bonds10

About diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate

diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate (PubChem CID 14547771) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate
PubChem CID14547771
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate
SMILESCCOC(=O)CC(C(=O)NCC/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-3-24-17(21)14-16(19(23)25-4-2)18(22)20-13-9-8-12-15-10-6-5-7-11-15/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,20,22)/b12-8+
InChIKeyDHPUOWZDACOKGP-XYOKQWHBSA-N
XLogP2.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-phenylbut-3-enyl]carbamic acid
CID 22018485
ethyl 2-hydroxy-6-phenylhex-5-enoate
CID 69249152
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
diethyl 2-[(Z)-1,2-diphenylethenyl]butanedioate
CID 101392631
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate
CID 71505275
ethyl 2-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]acetate
CID 90042137
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate?
The IUPAC name of diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate (CID 14547771) is diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate.
What is the SMILES notation for diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate?
The canonical SMILES for diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate is CCOC(=O)CC(C(=O)NCC/C=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate?
The InChIKey is DHPUOWZDACOKGP-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-24-17(21)14-16(19(23)25-4-2)18(22)20-13-9-8-12-15-10-6-5-7-11-15/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,20,22)/b12-8+.
What are the key properties of diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate?
diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate has a molecular weight of 347.41 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-4-phenylbut-3-enyl]carbamoyl]butanedioate is sourced from PubChem (CID 14547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).