hex-3-enyl 2-(phenylcarbamoyloxy)benzoate

C20H21NO4 — CID 2870218

IUPAChex-3-enyl 2-(phenylcarbamoyloxy)benzoate
SMILESCCC=CCCOC(=O)c1ccccc1OC(=O)Nc1ccccc1
InChIInChI=1S/C20H21NO4/c1-2-3-4-10-15-24-19(22)17-13-8-9-14-18(17)25-20(23)21-16-11-6-5-7-12-16/h3-9,11-14H,2,10,15H2,1H3,(H,21,23)
InChIKeyWMXRYQJMEDAQDE-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.81
Rot. Bonds7

About hex-3-enyl 2-(phenylcarbamoyloxy)benzoate

hex-3-enyl 2-(phenylcarbamoyloxy)benzoate (PubChem CID 2870218) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is hex-3-enyl 2-(phenylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namehex-3-enyl 2-(phenylcarbamoyloxy)benzoate
PubChem CID2870218
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namehex-3-enyl 2-(phenylcarbamoyloxy)benzoate
SMILESCCC=CCCOC(=O)c1ccccc1OC(=O)Nc1ccccc1
InChIInChI=1S/C20H21NO4/c1-2-3-4-10-15-24-19(22)17-13-8-9-14-18(17)25-20(23)21-16-11-6-5-7-12-16/h3-9,11-14H,2,10,15H2,1H3,(H,21,23)
InChIKeyWMXRYQJMEDAQDE-UHFFFAOYSA-N
XLogP4.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
CID 156500319
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
CID 77473510
2-methylpropyl 2-[[3-(2-aminoacetyl)phenyl]carbamoyloxy]benzoate
CID 170860392
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
[(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate
CID 30377287
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate
CID 174922445
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 2-(phenylcarbamoyloxy)benzoate?
The IUPAC name of hex-3-enyl 2-(phenylcarbamoyloxy)benzoate (CID 2870218) is hex-3-enyl 2-(phenylcarbamoyloxy)benzoate.
What is the SMILES notation for hex-3-enyl 2-(phenylcarbamoyloxy)benzoate?
The canonical SMILES for hex-3-enyl 2-(phenylcarbamoyloxy)benzoate is CCC=CCCOC(=O)c1ccccc1OC(=O)Nc1ccccc1.
What is the InChIKey of hex-3-enyl 2-(phenylcarbamoyloxy)benzoate?
The InChIKey is WMXRYQJMEDAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-3-4-10-15-24-19(22)17-13-8-9-14-18(17)25-20(23)21-16-11-6-5-7-12-16/h3-9,11-14H,2,10,15H2,1H3,(H,21,23).
What are the key properties of hex-3-enyl 2-(phenylcarbamoyloxy)benzoate?
hex-3-enyl 2-(phenylcarbamoyloxy)benzoate has a molecular weight of 339.39 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 2-(phenylcarbamoyloxy)benzoate is sourced from PubChem (CID 2870218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).