5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C24H28BrNO4 — CID 72725254

IUPAC5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3Br)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H28BrNO4/c1-15(2)26(23(27)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(28)29)30-22-7-5-4-6-20(22)25/h4-7,12-17H,8-11H2,1-3H3,(H,28,29)
InChIKeyYGHYLACJMNESHB-UHFFFAOYSA-N
MW474.40 g/mol
LogP6.51
Rot. Bonds6

About 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 72725254) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID72725254
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Name5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3Br)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H28BrNO4/c1-15(2)26(23(27)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(28)29)30-22-7-5-4-6-20(22)25/h4-7,12-17H,8-11H2,1-3H3,(H,28,29)
InChIKeyYGHYLACJMNESHB-UHFFFAOYSA-N
XLogP6.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 72725254) is 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccc3Br)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is YGHYLACJMNESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-15(2)26(23(27)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(28)29)30-22-7-5-4-6-20(22)25/h4-7,12-17H,8-11H2,1-3H3,(H,28,29).
What are the key properties of 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 474.40 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenoxy)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 72725254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).