[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid

C19H24BNO6 — CID 102096908

IUPAC[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(B(O)O)cc1
InChIInChI=1S/C19H24BNO6/c1-5-26-18(22)15-11(3)21-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)20(24)25/h7-10,17,21,24-25H,5-6H2,1-4H3
InChIKeyMWWMTBPDNJWDNW-UHFFFAOYSA-N
MW373.21 g/mol
LogP0.73
Rot. Bonds6

About [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid

[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid (PubChem CID 102096908) has the molecular formula C19H24BNO6 and a molecular weight of 373.21 g/mol. Its IUPAC name is [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
PubChem CID102096908
Molecular FormulaC19H24BNO6
Molecular Weight373.21 g/mol
Exact Mass373.17
IUPAC Name[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(B(O)O)cc1
InChIInChI=1S/C19H24BNO6/c1-5-26-18(22)15-11(3)21-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)20(24)25/h7-10,17,21,24-25H,5-6H2,1-4H3
InChIKeyMWWMTBPDNJWDNW-UHFFFAOYSA-N
XLogP0.73
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901650
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255501
diethyl 2,6-dimethyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 155516568

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
The IUPAC name of [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid (CID 102096908) is [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
The canonical SMILES for [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
The InChIKey is MWWMTBPDNJWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO6/c1-5-26-18(22)15-11(3)21-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)20(24)25/h7-10,17,21,24-25H,5-6H2,1-4H3.
What are the key properties of [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid has a molecular weight of 373.21 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 102096908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).