2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate

C23H26NO3- — CID 18935720

IUPAC2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
SMILESC=C(C)C(=O)[O-].CCCCCCOc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C19H21NO.C4H6O2/c1-2-3-4-9-14-21-19-13-8-7-12-18(19)17-11-6-5-10-16(17)15-20;1-3(2)4(5)6/h5-8,10-13H,2-4,9,14H2,1H3;1H2,2H3,(H,5,6)/p-1
InChIKeyMQCGJFKMUHZZSV-UHFFFAOYSA-M
MW364.47 g/mol
LogP4.50
Rot. Bonds8

About 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate

2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate (PubChem CID 18935720) has the molecular formula C23H26NO3- and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
PubChem CID18935720
Molecular FormulaC23H26NO3-
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Name2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
SMILESC=C(C)C(=O)[O-].CCCCCCOc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C19H21NO.C4H6O2/c1-2-3-4-9-14-21-19-13-8-7-12-18(19)17-11-6-5-10-16(17)15-20;1-3(2)4(5)6/h5-8,10-13H,2-4,9,14H2,1H3;1H2,2H3,(H,5,6)/p-1
InChIKeyMQCGJFKMUHZZSV-UHFFFAOYSA-M
XLogP4.50
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.50
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

1-[2-(2-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67609240
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
sodium 5-(2-cyanophenoxy)pentanoate
CID 23693627
4-(2-nonoxyphenyl)benzamide
CID 67822371
magnesium bis(2-decoxybenzoate)
CID 70413847
2-amino-3-pentoxybenzonitrile
CID 104717212
hexyl 2-[(2-cyano-6-phenylphenoxy)methyl]prop-2-enoate
CID 141330328
1-octadecoxy-2-phenylbenzene
CID 70983974
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile
CID 101484783

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate?
The IUPAC name of 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate (CID 18935720) is 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate?
The canonical SMILES for 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate is C=C(C)C(=O)[O-].CCCCCCOc1ccccc1-c1ccccc1C#N.
What is the InChIKey of 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate?
The InChIKey is MQCGJFKMUHZZSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO.C4H6O2/c1-2-3-4-9-14-21-19-13-8-7-12-18(19)17-11-6-5-10-16(17)15-20;1-3(2)4(5)6/h5-8,10-13H,2-4,9,14H2,1H3;1H2,2H3,(H,5,6)/p-1.
What are the key properties of 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate?
2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate has a molecular weight of 364.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate is sourced from PubChem (CID 18935720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).