3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H22ClNO5 — CID 19734465

IUPAC3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCO)C1c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO5/c1-4-25-18(23)15-11(2)21-12(3)16(19(24)26-9-8-22)17(15)13-6-5-7-14(20)10-13/h5-7,10,17,21-22H,4,8-9H2,1-3H3
InChIKeyHNHBQTODZFCBPI-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.67
Rot. Bonds6

About 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19734465) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19734465
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCO)C1c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO5/c1-4-25-18(23)15-11(2)21-12(3)16(19(24)26-9-8-22)17(15)13-6-5-7-14(20)10-13/h5-7,10,17,21-22H,4,8-9H2,1-3H3
InChIKeyHNHBQTODZFCBPI-UHFFFAOYSA-N
XLogP2.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 136719015
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19734465) is 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCO)C1c1cccc(Cl)c1.
What is the InChIKey of 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HNHBQTODZFCBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-4-25-18(23)15-11(2)21-12(3)16(19(24)26-9-8-22)17(15)13-6-5-7-14(20)10-13/h5-7,10,17,21-22H,4,8-9H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 379.84 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19734465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).