phenyl 3-(azocan-1-yl)prop-2-enoate

C16H21NO2 — CID 2751342

IUPACphenyl 3-(azocan-1-yl)prop-2-enoate
SMILESO=C(C=CN1CCCCCCC1)Oc1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(19-15-9-5-4-6-10-15)11-14-17-12-7-2-1-3-8-13-17/h4-6,9-11,14H,1-3,7-8,12-13H2
InChIKeyLYYXCIUURONVGQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.37
Rot. Bonds3

About phenyl 3-(azocan-1-yl)prop-2-enoate

phenyl 3-(azocan-1-yl)prop-2-enoate (PubChem CID 2751342) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is phenyl 3-(azocan-1-yl)prop-2-enoate.

Molecular Properties

Compound Namephenyl 3-(azocan-1-yl)prop-2-enoate
PubChem CID2751342
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namephenyl 3-(azocan-1-yl)prop-2-enoate
SMILESO=C(C=CN1CCCCCCC1)Oc1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(19-15-9-5-4-6-10-15)11-14-17-12-7-2-1-3-8-13-17/h4-6,9-11,14H,1-3,7-8,12-13H2
InChIKeyLYYXCIUURONVGQ-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
CID 140676617
diphenyl diazinane-1,2-dicarboxylate
CID 139696788
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E)-3-piperidin-1-ylprop-2-enoic acid
CID 21292232
1-(4-phenylphenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 1322238
phenyl 2-oxopiperidine-1-carboxylate
CID 10036365
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10955405
phenyl 2-oxo-1,3-diazepane-1-carboxylate
CID 58856696
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 4,4-dichlorobut-2-enoate
CID 70163713

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(azocan-1-yl)prop-2-enoate?
The IUPAC name of phenyl 3-(azocan-1-yl)prop-2-enoate (CID 2751342) is phenyl 3-(azocan-1-yl)prop-2-enoate.
What is the SMILES notation for phenyl 3-(azocan-1-yl)prop-2-enoate?
The canonical SMILES for phenyl 3-(azocan-1-yl)prop-2-enoate is O=C(C=CN1CCCCCCC1)Oc1ccccc1.
What is the InChIKey of phenyl 3-(azocan-1-yl)prop-2-enoate?
The InChIKey is LYYXCIUURONVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19-15-9-5-4-6-10-15)11-14-17-12-7-2-1-3-8-13-17/h4-6,9-11,14H,1-3,7-8,12-13H2.
What are the key properties of phenyl 3-(azocan-1-yl)prop-2-enoate?
phenyl 3-(azocan-1-yl)prop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(azocan-1-yl)prop-2-enoate is sourced from PubChem (CID 2751342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).