4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride

C16H16ClNO7 — CID 172588761

IUPAC4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride
SMILESCOCCOc1c(-c2c(OC)cncc2OC)cc(C(=O)Cl)oc1=O
InChIInChI=1S/C16H16ClNO7/c1-21-4-5-24-14-9(6-10(15(17)19)25-16(14)20)13-11(22-2)7-18-8-12(13)23-3/h6-8H,4-5H2,1-3H3
InChIKeyUFIZSROQMWAFJT-UHFFFAOYSA-N
MW369.76 g/mol
LogP2.12
Rot. Bonds8

About 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride

4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride (PubChem CID 172588761) has the molecular formula C16H16ClNO7 and a molecular weight of 369.76 g/mol. Its IUPAC name is 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride.

Molecular Properties

Compound Name4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride
PubChem CID172588761
Molecular FormulaC16H16ClNO7
Molecular Weight369.76 g/mol
Exact Mass369.06
IUPAC Name4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride
SMILESCOCCOc1c(-c2c(OC)cncc2OC)cc(C(=O)Cl)oc1=O
InChIInChI=1S/C16H16ClNO7/c1-21-4-5-24-14-9(6-10(15(17)19)25-16(14)20)13-11(22-2)7-18-8-12(13)23-3/h6-8H,4-5H2,1-3H3
InChIKeyUFIZSROQMWAFJT-UHFFFAOYSA-N
XLogP2.12
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-4-(3,5-dimethoxy-4-pyridinyl)-3-(2-methoxyethoxy)pyran-2-one
CID 172588871
methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate
CID 172587864
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane
CID 172587741
N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide
CID 172588631
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanol
CID 28898258
4-chloro-6-methoxy-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride
CID 155235624
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 4-methyl-6-oxo-5-propoxypyran-2-carboxylate
CID 172588560
4,5-dimethoxypyridine-3-carboxylic acid
CID 54199038
2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-methylbutoxy)phenyl]ethanone
CID 24960690

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride?
The IUPAC name of 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride (CID 172588761) is 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride.
What is the SMILES notation for 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride?
The canonical SMILES for 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride is COCCOc1c(-c2c(OC)cncc2OC)cc(C(=O)Cl)oc1=O.
What is the InChIKey of 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride?
The InChIKey is UFIZSROQMWAFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO7/c1-21-4-5-24-14-9(6-10(15(17)19)25-16(14)20)13-11(22-2)7-18-8-12(13)23-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride?
4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride has a molecular weight of 369.76 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride is sourced from PubChem (CID 172588761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).