N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide

C31H34N2O3 — CID 70363990

IUPACN-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide
SMILESC=C(C)COCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C31H34N2O3/c1-24(2)23-35-20-6-4-3-5-7-21-36-30-18-14-28(15-19-30)31(34)33-29-16-12-27(13-17-29)26-10-8-25(22-32)9-11-26/h8-19H,1,3-7,20-21,23H2,2H3,(H,33,34)
InChIKeyWMPAKTJCCMEDKM-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.40
Rot. Bonds14

About N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide

N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide (PubChem CID 70363990) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide
PubChem CID70363990
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC NameN-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide
SMILESC=C(C)COCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C31H34N2O3/c1-24(2)23-35-20-6-4-3-5-7-21-36-30-18-14-28(15-19-30)31(34)33-29-16-12-27(13-17-29)26-10-8-25(22-32)9-11-26/h8-19H,1,3-7,20-21,23H2,2H3,(H,33,34)
InChIKeyWMPAKTJCCMEDKM-UHFFFAOYSA-N
XLogP7.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
CID 70363924
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
4-(2-methylprop-2-enoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17123815
4-methoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097607
4-(3-methylbutoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097690
N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
CID 101164201
4-[[4-(4-cyanophenyl)phenoxy]methyl]-N-phenylbenzamide
CID 7670252
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide?
The IUPAC name of N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide (CID 70363990) is N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide?
The canonical SMILES for N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide is C=C(C)COCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide?
The InChIKey is WMPAKTJCCMEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-24(2)23-35-20-6-4-3-5-7-21-36-30-18-14-28(15-19-30)31(34)33-29-16-12-27(13-17-29)26-10-8-25(22-32)9-11-26/h8-19H,1,3-7,20-21,23H2,2H3,(H,33,34).
What are the key properties of N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide?
N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide has a molecular weight of 482.62 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide is sourced from PubChem (CID 70363990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).