hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate

C23H25NO3 — CID 141330328

IUPAChexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate
SMILESC=C(COc1c(C#N)cccc1-c1ccccc1)C(=O)OCCCCCC
InChIInChI=1S/C23H25NO3/c1-3-4-5-9-15-26-23(25)18(2)17-27-22-20(16-24)13-10-14-21(22)19-11-7-6-8-12-19/h6-8,10-14H,2-5,9,15,17H2,1H3
InChIKeyOAOHSUPGUDHFPO-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.28
Rot. Bonds10

About hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate

hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate (PubChem CID 141330328) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Namehexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate
PubChem CID141330328
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namehexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate
SMILESC=C(COc1c(C#N)cccc1-c1ccccc1)C(=O)OCCCCCC
InChIInChI=1S/C23H25NO3/c1-3-4-5-9-15-26-23(25)18(2)17-27-22-20(16-24)13-10-14-21(22)19-11-7-6-8-12-19/h6-8,10-14H,2-5,9,15,17H2,1H3
InChIKeyOAOHSUPGUDHFPO-UHFFFAOYSA-N
XLogP5.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
CID 18935720
2-decoxy-6-phenylbenzonitrile
CID 70475656
hexyl (2-phenylphenyl) carbonate
CID 67180373
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
pentyl 4-(2-phenylbenzoyl)benzoate
CID 118469468
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
2-decoxy-6-phenylbenzoyl chloride
CID 54019687

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate?
The IUPAC name of hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate (CID 141330328) is hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate.
What is the SMILES notation for hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate?
The canonical SMILES for hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate is C=C(COc1c(C#N)cccc1-c1ccccc1)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate?
The InChIKey is OAOHSUPGUDHFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-4-5-9-15-26-23(25)18(2)17-27-22-20(16-24)13-10-14-21(22)19-11-7-6-8-12-19/h6-8,10-14H,2-5,9,15,17H2,1H3.
What are the key properties of hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate?
hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate is sourced from PubChem (CID 141330328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).