(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate

C24H27NO2 — CID 54109812

IUPAC(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
SMILESCCCCCCCCc1ccc(C=CC(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H27NO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)15-18-24(26)27-23-16-13-22(19-25)14-17-23/h9-18H,2-8H2,1H3
InChIKeyNGHJZUIJGYNAEE-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.08
Rot. Bonds10

About (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate

(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate (PubChem CID 54109812) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
PubChem CID54109812
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
SMILESCCCCCCCCc1ccc(C=CC(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H27NO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)15-18-24(26)27-23-16-13-22(19-25)14-17-23/h9-18H,2-8H2,1H3
InChIKeyNGHJZUIJGYNAEE-UHFFFAOYSA-N
XLogP6.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
4-heptylbenzonitrile
CID 575863
(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
CID 54185324
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate?
The IUPAC name of (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate (CID 54109812) is (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate?
The canonical SMILES for (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate is CCCCCCCCc1ccc(C=CC(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate?
The InChIKey is NGHJZUIJGYNAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)15-18-24(26)27-23-16-13-22(19-25)14-17-23/h9-18H,2-8H2,1H3.
What are the key properties of (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate?
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate is sourced from PubChem (CID 54109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).