6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid

C19H20BrNO4 — CID 163510548

IUPAC6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid
SMILESO=C(CCCC(Cc1ccc(O)cc1)C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO4/c20-15-6-8-16(9-7-15)21-18(23)3-1-2-14(19(24)25)12-13-4-10-17(22)11-5-13/h4-11,14,22H,1-3,12H2,(H,21,23)(H,24,25)
InChIKeyDCIIGIQIYHXOCB-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.21
Rot. Bonds8

About 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid

6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid (PubChem CID 163510548) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid
PubChem CID163510548
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid
SMILESO=C(CCCC(Cc1ccc(O)cc1)C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO4/c20-15-6-8-16(9-7-15)21-18(23)3-1-2-14(19(24)25)12-13-4-10-17(22)11-5-13/h4-11,14,22H,1-3,12H2,(H,21,23)(H,24,25)
InChIKeyDCIIGIQIYHXOCB-UHFFFAOYSA-N
XLogP4.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-(4-bromophenyl)hexanamide
CID 82848125
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
9,10-difluoro-N-[4-[(4-hydroxyphenyl)methylamino]phenyl]decanamide
CID 154663636
8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
5,5-dibromo-N-phenylpentanamide
CID 174352057
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid?
The IUPAC name of 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid (CID 163510548) is 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid?
The canonical SMILES for 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid is O=C(CCCC(Cc1ccc(O)cc1)C(=O)O)Nc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid?
The InChIKey is DCIIGIQIYHXOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c20-15-6-8-16(9-7-15)21-18(23)3-1-2-14(19(24)25)12-13-4-10-17(22)11-5-13/h4-11,14,22H,1-3,12H2,(H,21,23)(H,24,25).
What are the key properties of 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid?
6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid has a molecular weight of 406.28 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid is sourced from PubChem (CID 163510548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).