1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C26H31NO5 — CID 67329648

IUPAC1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2cccc(OCc3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H31NO5/c1-5-30-24(28)23-17-27(25(29)32-26(2,3)4)15-14-22(23)20-12-9-13-21(16-20)31-18-19-10-7-6-8-11-19/h6-13,16H,5,14-15,17-18H2,1-4H3
InChIKeyGWFNVDNENZZPKO-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.22
Rot. Bonds6

About 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 67329648) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID67329648
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2cccc(OCc3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H31NO5/c1-5-30-24(28)23-17-27(25(29)32-26(2,3)4)15-14-22(23)20-12-9-13-21(16-20)31-18-19-10-7-6-8-11-19/h6-13,16H,5,14-15,17-18H2,1-4H3
InChIKeyGWFNVDNENZZPKO-UHFFFAOYSA-N
XLogP5.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005941
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 176684654
1-O-tert-butyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005572
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
1-O-tert-butyl 5-O-[2-(4-methoxyphenyl)ethyl] 4-phenyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 71575334
tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177547
1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977285
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177603
tert-butyl 4-[3-[(3-cyanophenyl)methoxy]phenyl]-5-[(2,3-dichlorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 161000371
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 67329648) is 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(c2cccc(OCc3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is GWFNVDNENZZPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-30-24(28)23-17-27(25(29)32-26(2,3)4)15-14-22(23)20-12-9-13-21(16-20)31-18-19-10-7-6-8-11-19/h6-13,16H,5,14-15,17-18H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 67329648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).