ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H31NO5 — CID 3402028

IUPACditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccc(O)c2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C23H31NO5/c1-13-17(20(26)28-22(3,4)5)19(15-10-9-11-16(25)12-15)18(14(2)24-13)21(27)29-23(6,7)8/h9-12,19,24-25H,1-8H3
InChIKeyOVYVXQDMNBBVJG-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.31
Rot. Bonds3

About ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3402028) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3402028
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Nameditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccc(O)c2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C23H31NO5/c1-13-17(20(26)28-22(3,4)5)19(15-10-9-11-16(25)12-15)18(14(2)24-13)21(27)29-23(6,7)8/h9-12,19,24-25H,1-8H3
InChIKeyOVYVXQDMNBBVJG-UHFFFAOYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
diethyl 2-formyl-4-(3-hydroxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469468
ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3249136
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
6-O-methyl 3-O-propan-2-yl (4R,6R,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407025
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
dimethyl 2,6-dimethyl-4-(3-trimethylsilylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040763
tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 18962971
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3402028) is ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2cccc(O)c2)C(C(=O)OC(C)(C)C)=C(C)N1.
What is the InChIKey of ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OVYVXQDMNBBVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-13-17(20(26)28-22(3,4)5)19(15-10-9-11-16(25)12-15)18(14(2)24-13)21(27)29-23(6,7)8/h9-12,19,24-25H,1-8H3.
What are the key properties of ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 401.50 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3402028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).