6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid

C15H19BrClNO3 — CID 107997918

IUPAC6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1ccc(Cl)c(Br)c1)CCC(=O)O
InChIInChI=1S/C15H19BrClNO3/c1-2-10(3-6-14(19)20)7-8-18-15(21)11-4-5-13(17)12(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyFSSZGRWEZNDMJB-UHFFFAOYSA-N
MW376.68 g/mol
LogP4.11
Rot. Bonds8

About 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid

6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid (PubChem CID 107997918) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
PubChem CID107997918
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Name6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1ccc(Cl)c(Br)c1)CCC(=O)O
InChIInChI=1S/C15H19BrClNO3/c1-2-10(3-6-14(19)20)7-8-18-15(21)11-4-5-13(17)12(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyFSSZGRWEZNDMJB-UHFFFAOYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
CID 82873187
6-[(3-bromo-5-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107938039
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid
CID 115297367
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
CID 81470620
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
N-(3-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81295761
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
3-bromo-4-chloro-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 103841455
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid (CID 107997918) is 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid is CCC(CCNC(=O)c1ccc(Cl)c(Br)c1)CCC(=O)O.
What is the InChIKey of 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid?
The InChIKey is FSSZGRWEZNDMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c1-2-10(3-6-14(19)20)7-8-18-15(21)11-4-5-13(17)12(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid?
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid has a molecular weight of 376.68 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid is sourced from PubChem (CID 107997918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).