(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide

C27H29ClN2O2 — CID 171070401

IUPAC(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)C3=C/C=C\C=C(C4CCCC4)/C=C\3)CC2)cc1Cl
InChIInChI=1S/C27H29ClN2O2/c28-26-17-25(14-11-22(26)18-29)32-24-15-12-23(13-16-24)30-27(31)21-8-4-3-7-20(9-10-21)19-5-1-2-6-19/h3-4,7-11,14,17,19,23-24H,1-2,5-6,12-13,15-16H2,(H,30,31)/b4-3-,7-3-,8-4-,10-9-,20-7+,20-9+,21-8+,21-10+
InChIKeyKLNSRZQLGNKHPC-PTTFFMMQSA-N
MW448.99 g/mol
LogP6.19
Rot. Bonds5

About (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide

(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide (PubChem CID 171070401) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide.

Molecular Properties

Compound Name(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide
PubChem CID171070401
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)C3=C/C=C\C=C(C4CCCC4)/C=C\3)CC2)cc1Cl
InChIInChI=1S/C27H29ClN2O2/c28-26-17-25(14-11-22(26)18-29)32-24-15-12-23(13-16-24)30-27(31)21-8-4-3-7-20(9-10-21)19-5-1-2-6-19/h3-4,7-11,14,17,19,23-24H,1-2,5-6,12-13,15-16H2,(H,30,31)/b4-3-,7-3-,8-4-,10-9-,20-7+,20-9+,21-8+,21-10+
InChIKeyKLNSRZQLGNKHPC-PTTFFMMQSA-N
XLogP6.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-(2-hydroxyethyl)benzamide
CID 169195596
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
CID 155212972
N-[(1R,3S)-3-(3-chloro-4-cyanophenoxy)cyclopentyl]-4-methylbenzamide
CID 170390702
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
CID 134414170
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-ethyl-5-fluoropyridine-3-carboxamide
CID 135296500
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide
CID 155218757
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide
CID 171071455
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide
CID 166980965

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide?
The IUPAC name of (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide (CID 171070401) is (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide.
What is the SMILES notation for (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide?
The canonical SMILES for (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)C3=C/C=C\C=C(C4CCCC4)/C=C\3)CC2)cc1Cl.
What is the InChIKey of (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide?
The InChIKey is KLNSRZQLGNKHPC-PTTFFMMQSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c28-26-17-25(14-11-22(26)18-29)32-24-15-12-23(13-16-24)30-27(31)21-8-4-3-7-20(9-10-21)19-5-1-2-6-19/h3-4,7-11,14,17,19,23-24H,1-2,5-6,12-13,15-16H2,(H,30,31)/b4-3-,7-3-,8-4-,10-9-,20-7+,20-9+,21-8+,21-10+.
What are the key properties of (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide?
(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide has a molecular weight of 448.99 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide is sourced from PubChem (CID 171070401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).