diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate

C19H21ClO5 — CID 71739309

IUPACdiethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc(Cl)c1
InChIInChI=1S/C19H21ClO5/c1-5-23-18(21)15-11(3)25-12(4)16(19(22)24-6-2)17(15)13-8-7-9-14(20)10-13/h7-10,17H,5-6H2,1-4H3
InChIKeyQBSXQSHVLDXRAA-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.13
Rot. Bonds5

About diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate

diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate (PubChem CID 71739309) has the molecular formula C19H21ClO5 and a molecular weight of 364.83 g/mol. Its IUPAC name is diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
PubChem CID71739309
Molecular FormulaC19H21ClO5
Molecular Weight364.83 g/mol
Exact Mass364.11
IUPAC Namediethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc(Cl)c1
InChIInChI=1S/C19H21ClO5/c1-5-23-18(21)15-11(3)25-12(4)16(19(22)24-6-2)17(15)13-8-7-9-14(20)10-13/h7-10,17H,5-6H2,1-4H3
InChIKeyQBSXQSHVLDXRAA-UHFFFAOYSA-N
XLogP4.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
CID 8613933
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 141365565
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate (CID 71739309) is diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc(Cl)c1.
What is the InChIKey of diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The InChIKey is QBSXQSHVLDXRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO5/c1-5-23-18(21)15-11(3)25-12(4)16(19(22)24-6-2)17(15)13-8-7-9-14(20)10-13/h7-10,17H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate has a molecular weight of 364.83 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 71739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).