9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid

C22H26ClNO5 — CID 147575516

IUPAC9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1[nH]c(=O)c(C(=O)O)cc1C(C)(C(C)C)C2
InChIInChI=1S/C22H26ClNO5/c1-12(2)22(3)11-13-8-18(29-7-5-6-28-4)17(23)10-14(13)19-16(22)9-15(21(26)27)20(25)24-19/h8-10,12H,5-7,11H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyFVJVVJXJXLHXHT-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.28
Rot. Bonds7

About 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid

9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid (PubChem CID 147575516) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid
PubChem CID147575516
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1[nH]c(=O)c(C(=O)O)cc1C(C)(C(C)C)C2
InChIInChI=1S/C22H26ClNO5/c1-12(2)22(3)11-13-8-18(29-7-5-6-28-4)17(23)10-14(13)19-16(22)9-15(21(26)27)20(25)24-19/h8-10,12H,5-7,11H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyFVJVVJXJXLHXHT-UHFFFAOYSA-N
XLogP4.28
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 139491696
methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
CID 155766445
2-chloro-3-(3-methoxypropoxy)-5-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 134223952
(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 140879824
9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
CID 138680364
10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296924
10-chloro-11-(3-methoxypropoxy)-15,15-dimethyl-5-oxo-1,2-diazatetracyclo[12.4.0.02,7.08,13]octadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 135296864
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 162123340
(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
CID 161221735

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid?
The IUPAC name of 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid (CID 147575516) is 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid.
What is the SMILES notation for 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid?
The canonical SMILES for 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1[nH]c(=O)c(C(=O)O)cc1C(C)(C(C)C)C2.
What is the InChIKey of 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid?
The InChIKey is FVJVVJXJXLHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-12(2)22(3)11-13-8-18(29-7-5-6-28-4)17(23)10-14(13)19-16(22)9-15(21(26)27)20(25)24-19/h8-10,12H,5-7,11H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid?
9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid is sourced from PubChem (CID 147575516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).