3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid

C28H33NO5 — CID 70029971

IUPAC3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid
SMILESCCOC(=O)C(=O)N(Cc1ccccc1)CC(c1ccc(C=CC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H33NO5/c1-2-34-28(33)27(32)29(19-22-9-5-3-6-10-22)20-25(23-11-7-4-8-12-23)24-16-13-21(14-17-24)15-18-26(30)31/h3,5-6,9-10,13-18,23,25H,2,4,7-8,11-12,19-20H2,1H3,(H,30,31)
InChIKeyFURNIFXZKINOGG-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.04
Rot. Bonds9

About 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid

3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid (PubChem CID 70029971) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid
PubChem CID70029971
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid
SMILESCCOC(=O)C(=O)N(Cc1ccccc1)CC(c1ccc(C=CC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H33NO5/c1-2-34-28(33)27(32)29(19-22-9-5-3-6-10-22)20-25(23-11-7-4-8-12-23)24-16-13-21(14-17-24)15-18-26(30)31/h3,5-6,9-10,13-18,23,25H,2,4,7-8,11-12,19-20H2,1H3,(H,30,31)
InChIKeyFURNIFXZKINOGG-UHFFFAOYSA-N
XLogP5.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid
CID 70028405
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate
CID 177460249
ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate
CID 102481419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid (CID 70029971) is 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid is CCOC(=O)C(=O)N(Cc1ccccc1)CC(c1ccc(C=CC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid?
The InChIKey is FURNIFXZKINOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-2-34-28(33)27(32)29(19-22-9-5-3-6-10-22)20-25(23-11-7-4-8-12-23)24-16-13-21(14-17-24)15-18-26(30)31/h3,5-6,9-10,13-18,23,25H,2,4,7-8,11-12,19-20H2,1H3,(H,30,31).
What are the key properties of 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid?
3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid has a molecular weight of 463.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70029971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).