(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate

C19H16BrNO4 — CID 8862362

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C19H16BrNO4/c1-23-17-9-13(14(20)10-18(17)24-2)11-25-19(22)16-8-7-12-5-3-4-6-15(12)21-16/h3-10H,11H2,1-2H3
InChIKeyPEERRTLPJBTEGC-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.37
Rot. Bonds5

About (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate

(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate (PubChem CID 8862362) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
PubChem CID8862362
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C19H16BrNO4/c1-23-17-9-13(14(20)10-18(17)24-2)11-25-19(22)16-8-7-12-5-3-4-6-15(12)21-16/h3-10H,11H2,1-2H3
InChIKeyPEERRTLPJBTEGC-UHFFFAOYSA-N
XLogP4.37
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
CID 9414456
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
(4-phenylphenyl)methyl quinoline-2-carboxylate
CID 4968223
(4-chlorophenyl)methyl quinoline-2-carboxylate
CID 2630806
N-[4,5-dimethoxy-2-(quinoline-2-carbonylamino)phenyl]quinoline-2-carboxamide
CID 91594053
[2-(4-methoxyphenyl)-2-oxoethyl] quinoline-2-carboxylate
CID 805957
(5-methyl-1,3,4-oxadiazol-2-yl)methyl quinoline-2-carboxylate
CID 7812565
(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate
CID 75397800
2-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzamide
CID 8939782
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813125

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate (CID 8862362) is (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate is COc1cc(Br)c(COC(=O)c2ccc3ccccc3n2)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate?
The InChIKey is PEERRTLPJBTEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-23-17-9-13(14(20)10-18(17)24-2)11-25-19(22)16-8-7-12-5-3-4-6-15(12)21-16/h3-10H,11H2,1-2H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate?
(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate has a molecular weight of 402.24 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate is sourced from PubChem (CID 8862362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).