5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate

C18H19ClO5 — CID 19086102

IUPAC5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO5/c1-5-23-18(21)15-11(3)24-10(2)14(17(20)22-4)16(15)12-6-8-13(19)9-7-12/h6-9,16H,5H2,1-4H3
InChIKeyAVPNLAMVZBVGHX-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.74
Rot. Bonds4

About 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate (PubChem CID 19086102) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
PubChem CID19086102
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO5/c1-5-23-18(21)15-11(3)24-10(2)14(17(20)22-4)16(15)12-6-8-13(19)9-7-12/h6-9,16H,5H2,1-4H3
InChIKeyAVPNLAMVZBVGHX-UHFFFAOYSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 285815
methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 11222922
Dimethyl 4-(4-chlorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 625873
diethyl 4-(4-chlorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
CID 325406
Dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726133
Methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate
CID 10091695
dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 15342868
dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
CID 22001150
ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 54699074
ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2839161
Dipropan-2-yl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1523962
Ethyl methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2846965

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate (CID 19086102) is 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The InChIKey is AVPNLAMVZBVGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-5-23-18(21)15-11(3)24-10(2)14(17(20)22-4)16(15)12-6-8-13(19)9-7-12/h6-9,16H,5H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate has a molecular weight of 350.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 19086102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).