1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate

C30H41NO2 — CID 22162447

IUPAC1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate
SMILESCCCCCCCc1ccc(-c2ccc(C(C)OC(=O)CCCC(C)CC)cc2)cc1C#N
InChIInChI=1S/C30H41NO2/c1-5-7-8-9-10-13-26-19-20-28(21-29(26)22-31)27-17-15-25(16-18-27)24(4)33-30(32)14-11-12-23(3)6-2/h15-21,23-24H,5-14H2,1-4H3
InChIKeyDXHBNTAKBWKUMP-UHFFFAOYSA-N
MW447.66 g/mol
LogP8.56
Rot. Bonds14

About 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate

1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate (PubChem CID 22162447) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate.

Molecular Properties

Compound Name1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate
PubChem CID22162447
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate
SMILESCCCCCCCc1ccc(-c2ccc(C(C)OC(=O)CCCC(C)CC)cc2)cc1C#N
InChIInChI=1S/C30H41NO2/c1-5-7-8-9-10-13-26-19-20-28(21-29(26)22-31)27-17-15-25(16-18-27)24(4)33-30(32)14-11-12-23(3)6-2/h15-21,23-24H,5-14H2,1-4H3
InChIKeyDXHBNTAKBWKUMP-UHFFFAOYSA-N
XLogP8.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate?
The IUPAC name of 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate (CID 22162447) is 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate.
What is the SMILES notation for 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate?
The canonical SMILES for 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate is CCCCCCCc1ccc(-c2ccc(C(C)OC(=O)CCCC(C)CC)cc2)cc1C#N.
What is the InChIKey of 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate?
The InChIKey is DXHBNTAKBWKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2/c1-5-7-8-9-10-13-26-19-20-28(21-29(26)22-31)27-17-15-25(16-18-27)24(4)33-30(32)14-11-12-23(3)6-2/h15-21,23-24H,5-14H2,1-4H3.
What are the key properties of 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate?
1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate has a molecular weight of 447.66 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyano-4-heptylphenyl)phenyl]ethyl 5-methylheptanoate is sourced from PubChem (CID 22162447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).