1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane

C27H39ClFN3O4 — CID 143833001

IUPAC1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane
SMILESCC.CC(C)C.CCc1cccc(Cl)c1F.CN(C)c1ccc2c(=O)c(C(=O)O)cn(CCO)c2n1
InChIInChI=1S/C13H15N3O4.C8H8ClF.C4H10.C2H6/c1-15(2)10-4-3-8-11(18)9(13(19)20)7-16(5-6-17)12(8)14-10;1-2-6-4-3-5-7(9)8(6)10;1-4(2)3;1-2/h3-4,7,17H,5-6H2,1-2H3,(H,19,20);3-5H,2H2,1H3;4H,1-3H3;1-2H3
InChIKeyLNVIKCZVUBCXLO-UHFFFAOYSA-N
MW524.08 g/mol
LogP5.88
Rot. Bonds5

About 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane

1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane (PubChem CID 143833001) has the molecular formula C27H39ClFN3O4 and a molecular weight of 524.08 g/mol. Its IUPAC name is 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane.

Molecular Properties

Compound Name1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane
PubChem CID143833001
Molecular FormulaC27H39ClFN3O4
Molecular Weight524.08 g/mol
Exact Mass523.26
IUPAC Name1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane
SMILESCC.CC(C)C.CCc1cccc(Cl)c1F.CN(C)c1ccc2c(=O)c(C(=O)O)cn(CCO)c2n1
InChIInChI=1S/C13H15N3O4.C8H8ClF.C4H10.C2H6/c1-15(2)10-4-3-8-11(18)9(13(19)20)7-16(5-6-17)12(8)14-10;1-2-6-4-3-5-7(9)8(6)10;1-4(2)3;1-2/h3-4,7,17H,5-6H2,1-2H3,(H,19,20);3-5H,2H2,1H3;4H,1-3H3;1-2H3
InChIKeyLNVIKCZVUBCXLO-UHFFFAOYSA-N
XLogP5.88
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.08
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70992591
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334723
7-[3-(dimethylamino)propoxy]-6-[(2-fluoro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 143833116
1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 142898775
butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
CID 143139587
6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 143139611
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
CID 90683451
6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969
6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid
CID 56662787
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 146453500
7-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carbaldehyde
CID 143833022
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane?
The IUPAC name of 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane (CID 143833001) is 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane.
What is the SMILES notation for 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane?
The canonical SMILES for 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane is CC.CC(C)C.CCc1cccc(Cl)c1F.CN(C)c1ccc2c(=O)c(C(=O)O)cn(CCO)c2n1.
What is the InChIKey of 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane?
The InChIKey is LNVIKCZVUBCXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4.C8H8ClF.C4H10.C2H6/c1-15(2)10-4-3-8-11(18)9(13(19)20)7-16(5-6-17)12(8)14-10;1-2-6-4-3-5-7(9)8(6)10;1-4(2)3;1-2/h3-4,7,17H,5-6H2,1-2H3,(H,19,20);3-5H,2H2,1H3;4H,1-3H3;1-2H3.
What are the key properties of 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane?
1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane has a molecular weight of 524.08 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane is sourced from PubChem (CID 143833001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).