propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C17H14ClNO4 — CID 7747297

IUPACpropan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC(C)C
InChIInChI=1S/C17H14ClNO4/c1-8(2)22-17(21)11-7-13-15(20)12-6-10(18)4-5-14(12)23-16(13)19-9(11)3/h4-8H,1-3H3
InChIKeyYPYPGRDUBAXSSD-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.87
Rot. Bonds2

About propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 7747297) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID7747297
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Namepropan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC(C)C
InChIInChI=1S/C17H14ClNO4/c1-8(2)22-17(21)11-7-13-15(20)12-6-10(18)4-5-14(12)23-16(13)19-9(11)3/h4-8H,1-3H3
InChIKeyYPYPGRDUBAXSSD-UHFFFAOYSA-N
XLogP3.87
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.87
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

7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 3780301
methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 3797554
2-methylpropyl 7,9-dichloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747319
benzyl 7-ethyl-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747356
dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
CID 10688963
3-acetyl-2-amino-7-methylchromeno[2,3-b]pyridin-5-one
CID 160866226
ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747323
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70513059
ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12540577
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
CID 101282936

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 7747297) is propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is Cc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is YPYPGRDUBAXSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-8(2)22-17(21)11-7-13-15(20)12-6-10(18)4-5-14(12)23-16(13)19-9(11)3/h4-8H,1-3H3.
What are the key properties of propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 7747297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).