N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide

C31H33ClN2O3 — CID 118881635

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)cc1
InChIInChI=1S/C31H33ClN2O3/c1-19(2)36-24-14-11-21(12-15-24)20-7-9-22(10-8-20)27(35)34-28-30(3,4)29(31(28,5)6)37-25-16-13-23(18-33)26(32)17-25/h7-17,19,28-29H,1-6H3,(H,34,35)
InChIKeyMLYXRHQDFKDCCD-UHFFFAOYSA-N
MW517.07 g/mol
LogP7.28
Rot. Bonds7

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide (PubChem CID 118881635) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
PubChem CID118881635
Molecular FormulaC31H33ClN2O3
Molecular Weight517.07 g/mol
Exact Mass516.22
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)cc1
InChIInChI=1S/C31H33ClN2O3/c1-19(2)36-24-14-11-21(12-15-24)20-7-9-22(10-8-20)27(35)34-28-30(3,4)29(31(28,5)6)37-25-16-13-23(18-33)26(32)17-25/h7-17,19,28-29H,1-6H3,(H,34,35)
InChIKeyMLYXRHQDFKDCCD-UHFFFAOYSA-N
XLogP7.28
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide (CID 118881635) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide is CC(C)Oc1ccc(-c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)cc1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide?
The InChIKey is MLYXRHQDFKDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c1-19(2)36-24-14-11-21(12-15-24)20-7-9-22(10-8-20)27(35)34-28-30(3,4)29(31(28,5)6)37-25-16-13-23(18-33)26(32)17-25/h7-17,19,28-29H,1-6H3,(H,34,35).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide has a molecular weight of 517.07 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide is sourced from PubChem (CID 118881635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).