2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid

C23H19Cl2NO6 — CID 146330417

IUPAC2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C(c1cccc(Cl)c1)O2
InChIInChI=1S/C23H19Cl2NO6/c1-30-6-3-7-31-21-11-20-15(9-17(21)25)18-10-19(27)16(23(28)29)12-26(18)22(32-20)13-4-2-5-14(24)8-13/h2,4-5,8-12,22H,3,6-7H2,1H3,(H,28,29)
InChIKeyIHKSHHFNTURHSZ-UHFFFAOYSA-N
MW476.31 g/mol
LogP4.87
Rot. Bonds7

About 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid

2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid (PubChem CID 146330417) has the molecular formula C23H19Cl2NO6 and a molecular weight of 476.31 g/mol. Its IUPAC name is 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
PubChem CID146330417
Molecular FormulaC23H19Cl2NO6
Molecular Weight476.31 g/mol
Exact Mass475.06
IUPAC Name2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C(c1cccc(Cl)c1)O2
InChIInChI=1S/C23H19Cl2NO6/c1-30-6-3-7-31-21-11-20-15(9-17(21)25)18-10-19(27)16(23(28)29)12-26(18)22(32-20)13-4-2-5-14(24)8-13/h2,4-5,8-12,22H,3,6-7H2,1H3,(H,28,29)
InChIKeyIHKSHHFNTURHSZ-UHFFFAOYSA-N
XLogP4.87
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3-fluorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330363
(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159038444
ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 146330498
methyl 2-chloro-3-(3-methoxypropoxy)-6-methyl-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 139466141
(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
9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 160693075
(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158379953
(6R)-9-acetyl-6-(3-chlorothiophen-2-yl)-2-methoxy-3-(3-methoxypropoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6S)-9-acetyl-6-(3-chlorothiophen-2-yl)-2-methoxy-3-(3-methoxypropoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6R)-9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6S)-9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6R)-2-chloro-3-(3-methoxypropoxy)-6-(5-methylthiophen-2-yl)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-3-(3-methoxypropoxy)-6-(5-methylthiophen-2-yl)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159051794
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
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158537283
(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde
CID 167700273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?
The IUPAC name of 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid (CID 146330417) is 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?
The canonical SMILES for 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C(c1cccc(Cl)c1)O2.
What is the InChIKey of 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?
The InChIKey is IHKSHHFNTURHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO6/c1-30-6-3-7-31-21-11-20-15(9-17(21)25)18-10-19(27)16(23(28)29)12-26(18)22(32-20)13-4-2-5-14(24)8-13/h2,4-5,8-12,22H,3,6-7H2,1H3,(H,28,29).
What are the key properties of 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid has a molecular weight of 476.31 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid is sourced from PubChem (CID 146330417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).