N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide

C22H22Cl2N2O3 — CID 100749973

IUPACN-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
SMILESCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1
InChIInChI=1S/C22H22Cl2N2O3/c1-2-9-29-17-4-6-20(15(12-17)14-25)26-21(27)22(7-10-28-11-8-22)18-5-3-16(23)13-19(18)24/h3-6,12-13H,2,7-11H2,1H3,(H,26,27)
InChIKeyQHCZMDPNMWRREU-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.34
Rot. Bonds6

About N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide

N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide (PubChem CID 100749973) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
PubChem CID100749973
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC NameN-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
SMILESCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1
InChIInChI=1S/C22H22Cl2N2O3/c1-2-9-29-17-4-6-20(15(12-17)14-25)26-21(27)22(7-10-28-11-8-22)18-5-3-16(23)13-19(18)24/h3-6,12-13H,2,7-11H2,1H3,(H,26,27)
InChIKeyQHCZMDPNMWRREU-UHFFFAOYSA-N
XLogP5.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749467
4-(4-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749727
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743914
N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100750267
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
CID 100686480
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100748199
N-(4-butoxy-3-cyanophenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743841
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100773065

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The IUPAC name of N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide (CID 100749973) is N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide is CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1.
What is the InChIKey of N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The InChIKey is QHCZMDPNMWRREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-2-9-29-17-4-6-20(15(12-17)14-25)26-21(27)22(7-10-28-11-8-22)18-5-3-16(23)13-19(18)24/h3-6,12-13H,2,7-11H2,1H3,(H,26,27).
What are the key properties of N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide has a molecular weight of 433.34 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100749973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).