2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid

C18H14BrNO3 — CID 134693438

IUPAC2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(COc2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C18H14BrNO3/c1-11-14-4-2-3-5-15(14)20-16(17(11)18(21)22)10-23-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H,21,22)
InChIKeyZNSRLBLCQXVLHD-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.58
Rot. Bonds4

About 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid

2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid (PubChem CID 134693438) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid
PubChem CID134693438
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(COc2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C18H14BrNO3/c1-11-14-4-2-3-5-15(14)20-16(17(11)18(21)22)10-23-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H,21,22)
InChIKeyZNSRLBLCQXVLHD-UHFFFAOYSA-N
XLogP4.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid (CID 134693438) is 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid is Cc1c(C(=O)O)c(COc2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid?
The InChIKey is ZNSRLBLCQXVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-11-14-4-2-3-5-15(14)20-16(17(11)18(21)22)10-23-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid?
2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-4-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 134693438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).