5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid

C18H17BrClNO3 — CID 46931017

IUPAC5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H17BrClNO3/c1-18(2,3)11-6-4-10(5-7-11)16(22)21-15-9-14(20)13(19)8-12(15)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)
InChIKeyLWAMRPSNUXYBFU-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.35
Rot. Bonds3

About 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid

5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid (PubChem CID 46931017) has the molecular formula C18H17BrClNO3 and a molecular weight of 410.70 g/mol. Its IUPAC name is 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid
PubChem CID46931017
Molecular FormulaC18H17BrClNO3
Molecular Weight410.70 g/mol
Exact Mass409.01
IUPAC Name5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H17BrClNO3/c1-18(2,3)11-6-4-10(5-7-11)16(22)21-15-9-14(20)13(19)8-12(15)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)
InChIKeyLWAMRPSNUXYBFU-UHFFFAOYSA-N
XLogP5.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid (CID 46931017) is 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid?
The InChIKey is LWAMRPSNUXYBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO3/c1-18(2,3)11-6-4-10(5-7-11)16(22)21-15-9-14(20)13(19)8-12(15)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid?
5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid has a molecular weight of 410.70 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-tert-butylbenzoyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 46931017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).