methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate

C28H21NO5 — CID 134922278

IUPACmethyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate
SMILESCOC(=O)N(C(=O)/C(C(=O)c1ccccc1)=C(\O)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C28H21NO5/c1-34-28(33)29(23-18-10-16-19-11-8-9-17-22(19)23)27(32)24(25(30)20-12-4-2-5-13-20)26(31)21-14-6-3-7-15-21/h2-18,30H,1H3/b25-24-
InChIKeyWJSUGOJIHZNTED-IZHYLOQSSA-N
MW451.48 g/mol
LogP5.79
Rot. Bonds5

About methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate

methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate (PubChem CID 134922278) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate
PubChem CID134922278
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Namemethyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate
SMILESCOC(=O)N(C(=O)/C(C(=O)c1ccccc1)=C(\O)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C28H21NO5/c1-34-28(33)29(23-18-10-16-19-11-8-9-17-22(19)23)27(32)24(25(30)20-12-4-2-5-13-20)26(31)21-14-6-3-7-15-21/h2-18,30H,1H3/b25-24-
InChIKeyWJSUGOJIHZNTED-IZHYLOQSSA-N
XLogP5.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
N-methyl-N-naphthalen-1-ylbenzamide
CID 47382605
N-hydroxy-N-naphthalen-1-ylbenzamide
CID 12512835
2-[amino(naphthalen-1-yl)amino]propanoic acid
CID 68905230
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
ethyl N-(ethoxycarbonylamino)-N-naphthalen-1-ylcarbamate
CID 15532326
methyl N-hexoxysulfinyl-N-naphthalen-1-ylcarbamate
CID 23464810
chloro(naphthalen-1-yl)carbamic acid;hydrochloride
CID 88734221
propyl N-methyl-N-naphthalen-1-ylcarbamate
CID 71338053
1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549
3-amino-1-methyl-1-naphthalen-1-ylurea
CID 115192586
dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11204537

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate?
The IUPAC name of methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate (CID 134922278) is methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate.
What is the SMILES notation for methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate?
The canonical SMILES for methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate is COC(=O)N(C(=O)/C(C(=O)c1ccccc1)=C(\O)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate?
The InChIKey is WJSUGOJIHZNTED-IZHYLOQSSA-N. The full InChI is InChI=1S/C28H21NO5/c1-34-28(33)29(23-18-10-16-19-11-8-9-17-22(19)23)27(32)24(25(30)20-12-4-2-5-13-20)26(31)21-14-6-3-7-15-21/h2-18,30H,1H3/b25-24-.
What are the key properties of methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate?
methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate has a molecular weight of 451.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]-N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 134922278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).