5-dodecoxy-2-(2-phenylethenyl)benzonitrile

C27H35NO — CID 175548052

IUPAC5-dodecoxy-2-(2-phenylethenyl)benzonitrile
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccccc2)c(C#N)c1
InChIInChI=1S/C27H35NO/c1-2-3-4-5-6-7-8-9-10-14-21-29-27-20-19-25(26(22-27)23-28)18-17-24-15-12-11-13-16-24/h11-13,15-20,22H,2-10,14,21H2,1H3
InChIKeyDKPRDQBSSUNOCZ-UHFFFAOYSA-N
MW389.58 g/mol
LogP8.03
Rot. Bonds14

About 5-dodecoxy-2-(2-phenylethenyl)benzonitrile

5-dodecoxy-2-(2-phenylethenyl)benzonitrile (PubChem CID 175548052) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is 5-dodecoxy-2-(2-phenylethenyl)benzonitrile.

Molecular Properties

Compound Name5-dodecoxy-2-(2-phenylethenyl)benzonitrile
PubChem CID175548052
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name5-dodecoxy-2-(2-phenylethenyl)benzonitrile
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccccc2)c(C#N)c1
InChIInChI=1S/C27H35NO/c1-2-3-4-5-6-7-8-9-10-14-21-29-27-20-19-25(26(22-27)23-28)18-17-24-15-12-11-13-16-24/h11-13,15-20,22H,2-10,14,21H2,1H3
InChIKeyDKPRDQBSSUNOCZ-UHFFFAOYSA-N
XLogP8.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
1-[(E)-2-[4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-(3-decoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-1,2-diphenylethenyl]phenyl]ethenyl]-3,5-bis[(E)-2-(3-decoxyphenyl)ethenyl]benzene
CID 162693500
2-chloro-4-decoxybenzonitrile
CID 102724082
2-bromo-4-hexoxybenzonitrile
CID 107276962
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
5-heptoxy-2-nitrobenzonitrile
CID 115501456
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene
CID 123190962

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-(2-phenylethenyl)benzonitrile?
The IUPAC name of 5-dodecoxy-2-(2-phenylethenyl)benzonitrile (CID 175548052) is 5-dodecoxy-2-(2-phenylethenyl)benzonitrile.
What is the SMILES notation for 5-dodecoxy-2-(2-phenylethenyl)benzonitrile?
The canonical SMILES for 5-dodecoxy-2-(2-phenylethenyl)benzonitrile is CCCCCCCCCCCCOc1ccc(C=Cc2ccccc2)c(C#N)c1.
What is the InChIKey of 5-dodecoxy-2-(2-phenylethenyl)benzonitrile?
The InChIKey is DKPRDQBSSUNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO/c1-2-3-4-5-6-7-8-9-10-14-21-29-27-20-19-25(26(22-27)23-28)18-17-24-15-12-11-13-16-24/h11-13,15-20,22H,2-10,14,21H2,1H3.
What are the key properties of 5-dodecoxy-2-(2-phenylethenyl)benzonitrile?
5-dodecoxy-2-(2-phenylethenyl)benzonitrile has a molecular weight of 389.58 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-(2-phenylethenyl)benzonitrile is sourced from PubChem (CID 175548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).