8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid

C20H23ClN2O4 — CID 162123340

IUPAC8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
SMILESCCCCOc1cc2c(nc1Cl)-c1[nH]c(=O)c(C(=O)O)cc1C(C(C)C)C2
InChIInChI=1S/C20H23ClN2O4/c1-4-5-6-27-15-8-11-7-12(10(2)3)13-9-14(20(25)26)19(24)23-17(13)16(11)22-18(15)21/h8-10,12H,4-7H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyZHRWPJZVWSNZMD-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.26
Rot. Bonds6

About 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid

8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid (PubChem CID 162123340) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
PubChem CID162123340
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
SMILESCCCCOc1cc2c(nc1Cl)-c1[nH]c(=O)c(C(=O)O)cc1C(C(C)C)C2
InChIInChI=1S/C20H23ClN2O4/c1-4-5-6-27-15-8-11-7-12(10(2)3)13-9-14(20(25)26)19(24)23-17(13)16(11)22-18(15)21/h8-10,12H,4-7H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyZHRWPJZVWSNZMD-UHFFFAOYSA-N
XLogP4.26
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
CID 155766445
8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 139491696
2-oxo-8-pentoxy-1H-quinoline-3-carboxylic acid
CID 141025690
9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid
CID 147575516
6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138523971
methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate
CID 160720753
(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one
CID 162042663
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 134693333
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid (CID 162123340) is 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid is CCCCOc1cc2c(nc1Cl)-c1[nH]c(=O)c(C(=O)O)cc1C(C(C)C)C2.
What is the InChIKey of 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is ZHRWPJZVWSNZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-4-5-6-27-15-8-11-7-12(10(2)3)13-9-14(20(25)26)19(24)23-17(13)16(11)22-18(15)21/h8-10,12H,4-7H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 390.87 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 162123340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).