2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C18H15Cl2NO4 — CID 7747319

IUPAC2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCc1nc2oc3c(Cl)cc(Cl)cc3c(=O)c2cc1C(=O)OCC(C)C
InChIInChI=1S/C18H15Cl2NO4/c1-8(2)7-24-18(23)11-6-13-15(22)12-4-10(19)5-14(20)16(12)25-17(13)21-9(11)3/h4-6,8H,7H2,1-3H3
InChIKeyXMMJSZWGNQDRKU-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.77
Rot. Bonds3

About 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 7747319) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID7747319
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCc1nc2oc3c(Cl)cc(Cl)cc3c(=O)c2cc1C(=O)OCC(C)C
InChIInChI=1S/C18H15Cl2NO4/c1-8(2)7-24-18(23)11-6-13-15(22)12-4-10(19)5-14(20)16(12)25-17(13)21-9(11)3/h4-6,8H,7H2,1-3H3
InChIKeyXMMJSZWGNQDRKU-UHFFFAOYSA-N
XLogP4.77
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2,7,9-trimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747305
propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747297
butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747323
benzyl 7-ethyl-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747356
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12540577
methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 3797554
ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 2764657
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
(2R)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxypropanoic acid
CID 7747832

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 7747319) is 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is Cc1nc2oc3c(Cl)cc(Cl)cc3c(=O)c2cc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is XMMJSZWGNQDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-8(2)7-24-18(23)11-6-13-15(22)12-4-10(19)5-14(20)16(12)25-17(13)21-9(11)3/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 380.23 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 7747319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).