ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate

C19H24BrNO3 — CID 67267075

IUPACethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate
SMILESCCCC(CCC)n1cc(C(=O)OCC)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C19H24BrNO3/c1-4-7-14(8-5-2)21-12-16(19(23)24-6-3)18(22)15-10-9-13(20)11-17(15)21/h9-12,14H,4-8H2,1-3H3
InChIKeyPGFRNLNATLEKKN-UHFFFAOYSA-N
MW394.31 g/mol
LogP5.08
Rot. Bonds7

About ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate

ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate (PubChem CID 67267075) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate
PubChem CID67267075
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Nameethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate
SMILESCCCC(CCC)n1cc(C(=O)OCC)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C19H24BrNO3/c1-4-7-14(8-5-2)21-12-16(19(23)24-6-3)18(22)15-10-9-13(20)11-17(15)21/h9-12,14H,4-8H2,1-3H3
InChIKeyPGFRNLNATLEKKN-UHFFFAOYSA-N
XLogP5.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
ethyl 2-amino-2-(6-bromo-1-methylindol-3-yl)acetate
CID 115073266
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
CID 22626917
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate (CID 67267075) is ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate is CCCC(CCC)n1cc(C(=O)OCC)c(=O)c2ccc(Br)cc21.
What is the InChIKey of ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate?
The InChIKey is PGFRNLNATLEKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-4-7-14(8-5-2)21-12-16(19(23)24-6-3)18(22)15-10-9-13(20)11-17(15)21/h9-12,14H,4-8H2,1-3H3.
What are the key properties of ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate?
ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67267075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).