hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate

C21H24N2O2 — CID 175028029

IUPAChexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCC)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-3-4-5-9-16-25-21(24)17(2)18-12-14-20(15-13-18)23-22-19-10-7-6-8-11-19/h6-8,10-15H,2-5,9,16H2,1H3/b23-22+
InChIKeyJYDBMNGMERIUIQ-GHVJWSGMSA-N
MW336.44 g/mol
LogP6.24
Rot. Bonds9

About hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate

hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate (PubChem CID 175028029) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate.

Molecular Properties

Compound Namehexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
PubChem CID175028029
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namehexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCC)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-3-4-5-9-16-25-21(24)17(2)18-12-14-20(15-13-18)23-22-19-10-7-6-8-11-19/h6-8,10-15H,2-5,9,16H2,1H3/b23-22+
InChIKeyJYDBMNGMERIUIQ-GHVJWSGMSA-N
XLogP6.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
hexyl benzoate
CID 23235
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate
CID 88810597
pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate
CID 22766142
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate?
The IUPAC name of hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate (CID 175028029) is hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate.
What is the SMILES notation for hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate?
The canonical SMILES for hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate is C=C(C(=O)OCCCCCC)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate?
The InChIKey is JYDBMNGMERIUIQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-4-5-9-16-25-21(24)17(2)18-12-14-20(15-13-18)23-22-19-10-7-6-8-11-19/h6-8,10-15H,2-5,9,16H2,1H3/b23-22+.
What are the key properties of hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate?
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate has a molecular weight of 336.44 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate is sourced from PubChem (CID 175028029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).