4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid

C26H26BrNO4 — CID 25271162

IUPAC4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
SMILESCCCCOc1ccc(Br)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H26BrNO4/c1-2-3-16-32-24-13-12-22(27)17-23(24)25(29)28-15-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(30)31/h4-13,17H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)
InChIKeyCNUSMHMPVXPRIM-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.97
Rot. Bonds10

About 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid

4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid (PubChem CID 25271162) has the molecular formula C26H26BrNO4 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
PubChem CID25271162
Molecular FormulaC26H26BrNO4
Molecular Weight496.40 g/mol
Exact Mass495.10
IUPAC Name4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
SMILESCCCCOc1ccc(Br)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H26BrNO4/c1-2-3-16-32-24-13-12-22(27)17-23(24)25(29)28-15-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(30)31/h4-13,17H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)
InChIKeyCNUSMHMPVXPRIM-UHFFFAOYSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane
CID 143794503
5-bromo-N-[3-[(5-bromo-2-butoxybenzoyl)amino]propyl]-2-butoxybenzamide
CID 17350650
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
CID 25270477
5-bromo-2-butoxy-N'-(4-phenylbenzoyl)benzohydrazide
CID 17350206
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360
5-bromo-N-[2-[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-2-(2-phenylethoxy)benzamide
CID 17046885
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
5-bromo-N-(2-methoxyethyl)-2-(2-phenylethoxy)benzamide
CID 17046177
2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
CID 25267333
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 17094208

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid (CID 25271162) is 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid is CCCCOc1ccc(Br)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid?
The InChIKey is CNUSMHMPVXPRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO4/c1-2-3-16-32-24-13-12-22(27)17-23(24)25(29)28-15-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(30)31/h4-13,17H,2-3,14-16H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid?
4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid has a molecular weight of 496.40 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 25271162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).