AHECURQDOTVXDK-UHFFFAOYSA-N

C19H21NO4 — CID 13449179

IUPACdimethyl 4-(2-ethenylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=Cc1ccccc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC
InChIInChI=1S/C19H21NO4/c1-6-13-9-7-8-10-14(13)17-15(18(21)23-4)11(2)20-12(3)16(17)19(22)24-5/h6-10,17,20H,1H2,2-5H3
InChIKeyAHECURQDOTVXDK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.91
Rot. Bonds4

About AHECURQDOTVXDK-UHFFFAOYSA-N

AHECURQDOTVXDK-UHFFFAOYSA-N (PubChem CID 13449179) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is dimethyl 4-(2-ethenylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameAHECURQDOTVXDK-UHFFFAOYSA-N
PubChem CID13449179
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namedimethyl 4-(2-ethenylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=Cc1ccccc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC
InChIInChI=1S/C19H21NO4/c1-6-13-9-7-8-10-14(13)17-15(18(21)23-4)11(2)20-12(3)16(17)19(22)24-5/h6-10,17,20H,1H2,2-5H3
InChIKeyAHECURQDOTVXDK-UHFFFAOYSA-N
XLogP2.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of AHECURQDOTVXDK-UHFFFAOYSA-N?
The IUPAC name of AHECURQDOTVXDK-UHFFFAOYSA-N (CID 13449179) is dimethyl 4-(2-ethenylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for AHECURQDOTVXDK-UHFFFAOYSA-N?
The canonical SMILES for AHECURQDOTVXDK-UHFFFAOYSA-N is C=Cc1ccccc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC.
What is the InChIKey of AHECURQDOTVXDK-UHFFFAOYSA-N?
The InChIKey is AHECURQDOTVXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-6-13-9-7-8-10-14(13)17-15(18(21)23-4)11(2)20-12(3)16(17)19(22)24-5/h6-10,17,20H,1H2,2-5H3.
What are the key properties of AHECURQDOTVXDK-UHFFFAOYSA-N?
AHECURQDOTVXDK-UHFFFAOYSA-N has a molecular weight of 327.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for AHECURQDOTVXDK-UHFFFAOYSA-N is sourced from PubChem (CID 13449179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).