3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide

C20H22Cl2N2O3 — CID 163301039

IUPAC3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide
SMILESCC(C)(C)CCNC(=O)c1ccccc1NC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-20(2,3)8-9-23-19(27)13-6-4-5-7-16(13)24-18(26)12-10-14(21)17(25)15(22)11-12/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyKOCYKGXZMDKDAU-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.12
Rot. Bonds5

About 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide

3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide (PubChem CID 163301039) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide
PubChem CID163301039
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide
SMILESCC(C)(C)CCNC(=O)c1ccccc1NC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-20(2,3)8-9-23-19(27)13-6-4-5-7-16(13)24-18(26)12-10-14(21)17(25)15(22)11-12/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyKOCYKGXZMDKDAU-UHFFFAOYSA-N
XLogP5.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide (CID 163301039) is 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide is CC(C)(C)CCNC(=O)c1ccccc1NC(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide?
The InChIKey is KOCYKGXZMDKDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-20(2,3)8-9-23-19(27)13-6-4-5-7-16(13)24-18(26)12-10-14(21)17(25)15(22)11-12/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide?
3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide has a molecular weight of 409.31 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(3,3-dimethylbutylcarbamoyl)phenyl]-4-hydroxybenzamide is sourced from PubChem (CID 163301039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).