ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate

C26H25NO5 — CID 4224876

IUPACethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate
SMILESCCOC(=O)NC(C(C(=O)c1ccccc1)=C(O)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C26H25NO5/c1-3-32-26(30)27-23(18-14-16-21(31-2)17-15-18)22(24(28)19-10-6-4-7-11-19)25(29)20-12-8-5-9-13-20/h4-17,23,28H,3H2,1-2H3,(H,27,30)
InChIKeyLVMBMDPJWZUYNW-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.33
Rot. Bonds8

About ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate

ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate (PubChem CID 4224876) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate
PubChem CID4224876
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Nameethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate
SMILESCCOC(=O)NC(C(C(=O)c1ccccc1)=C(O)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C26H25NO5/c1-3-32-26(30)27-23(18-14-16-21(31-2)17-15-18)22(24(28)19-10-6-4-7-11-19)25(29)20-12-8-5-9-13-20/h4-17,23,28H,3H2,1-2H3,(H,27,30)
InChIKeyLVMBMDPJWZUYNW-UHFFFAOYSA-N
XLogP5.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl N-[2,2-difluoro-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]carbamate
CID 15259432
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 53405903
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
CID 91750971
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate?
The IUPAC name of ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate (CID 4224876) is ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate.
What is the SMILES notation for ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate?
The canonical SMILES for ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate is CCOC(=O)NC(C(C(=O)c1ccccc1)=C(O)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate?
The InChIKey is LVMBMDPJWZUYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-32-26(30)27-23(18-14-16-21(31-2)17-15-18)22(24(28)19-10-6-4-7-11-19)25(29)20-12-8-5-9-13-20/h4-17,23,28H,3H2,1-2H3,(H,27,30).
What are the key properties of ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate?
ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate has a molecular weight of 431.49 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate is sourced from PubChem (CID 4224876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).