benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate

C21H23NO3 — CID 102041272

IUPACbenzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
SMILESCC(=O)/C=C/C(CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-17(23)12-14-20(15-13-18-8-4-2-5-9-18)22-21(24)25-16-19-10-6-3-7-11-19/h2-12,14,20H,13,15-16H2,1H3,(H,22,24)/b14-12+
InChIKeyBPIPZHCGOOCGAR-WYMLVPIESA-N
MW337.42 g/mol
LogP4.06
Rot. Bonds8

About benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate

benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate (PubChem CID 102041272) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
PubChem CID102041272
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
SMILESCC(=O)/C=C/C(CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-17(23)12-14-20(15-13-18-8-4-2-5-9-18)22-21(24)25-16-19-10-6-3-7-11-19/h2-12,14,20H,13,15-16H2,1H3,(H,22,24)/b14-12+
InChIKeyBPIPZHCGOOCGAR-WYMLVPIESA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 155526723
benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
CID 71598105
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10903408
benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
CID 54196079
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
CID 58416912
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate (CID 102041272) is benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate is CC(=O)/C=C/C(CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate?
The InChIKey is BPIPZHCGOOCGAR-WYMLVPIESA-N. The full InChI is InChI=1S/C21H23NO3/c1-17(23)12-14-20(15-13-18-8-4-2-5-9-18)22-21(24)25-16-19-10-6-3-7-11-19/h2-12,14,20H,13,15-16H2,1H3,(H,22,24)/b14-12+.
What are the key properties of benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate?
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate is sourced from PubChem (CID 102041272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).