3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid

C20H17Br2NO3 — CID 68525313

IUPAC3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid
SMILESCCCc1cc(C)c2cc(Oc3c(Br)cc(C(=O)O)cc3Br)ccc2n1
InChIInChI=1S/C20H17Br2NO3/c1-3-4-13-7-11(2)15-10-14(5-6-18(15)23-13)26-19-16(21)8-12(20(24)25)9-17(19)22/h5-10H,3-4H2,1-2H3,(H,24,25)
InChIKeyRRFYTZWNINWEBB-UHFFFAOYSA-N
MW479.17 g/mol
LogP6.51
Rot. Bonds5

About 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid

3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid (PubChem CID 68525313) has the molecular formula C20H17Br2NO3 and a molecular weight of 479.17 g/mol. Its IUPAC name is 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid
PubChem CID68525313
Molecular FormulaC20H17Br2NO3
Molecular Weight479.17 g/mol
Exact Mass476.96
IUPAC Name3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid
SMILESCCCc1cc(C)c2cc(Oc3c(Br)cc(C(=O)O)cc3Br)ccc2n1
InChIInChI=1S/C20H17Br2NO3/c1-3-4-13-7-11(2)15-10-14(5-6-18(15)23-13)26-19-16(21)8-12(20(24)25)9-17(19)22/h5-10H,3-4H2,1-2H3,(H,24,25)
InChIKeyRRFYTZWNINWEBB-UHFFFAOYSA-N
XLogP6.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.17
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-methoxy-4-methylquinolin-2-yl)methanol
CID 82576399
6-ethoxy-4-methylquinoline-2-carboxylic acid
CID 82574771
3-[3,5-dichloro-4-(2,4-dimethylquinolin-6-yl)oxyphenyl]propanoic acid
CID 68528032
2-(2,4-dimethylquinolin-6-yl)oxyacetic acid
CID 82580332
methyl 3-(4,6-dimethylquinolin-2-yl)propanoate
CID 82578143
2-(2-bromophenyl)-4-methylquinoline-6-carboxylic acid
CID 68919304
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
2-[4-methyl-6-(2-methylpropoxy)quinolin-2-yl]ethanamine
CID 82575578
(6-bromo-4-methylquinolin-2-yl)methanol
CID 69058045
6-(4-carboxy-2-methylquinolin-6-yl)oxy-2-methylquinoline-4-carboxylic acid
CID 4639551
methyl 2-[4-methyl-6-(2-methylpropoxy)quinolin-2-yl]acetate
CID 82575144
methyl 2-(6-butyl-4-methylquinolin-2-yl)acetate
CID 82575128

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid?
The IUPAC name of 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid (CID 68525313) is 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid?
The canonical SMILES for 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid is CCCc1cc(C)c2cc(Oc3c(Br)cc(C(=O)O)cc3Br)ccc2n1.
What is the InChIKey of 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid?
The InChIKey is RRFYTZWNINWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2NO3/c1-3-4-13-7-11(2)15-10-14(5-6-18(15)23-13)26-19-16(21)8-12(20(24)25)9-17(19)22/h5-10H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid?
3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid has a molecular weight of 479.17 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid is sourced from PubChem (CID 68525313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).