dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C27H31NO7 — CID 2171962

IUPACdimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc1OC
InChIInChI=1S/C27H31NO7/c1-6-13-35-23-12-9-19(14-24(23)32-3)25-21(26(29)33-4)16-28(17-22(25)27(30)34-5)15-18-7-10-20(31-2)11-8-18/h7-12,14,16-17,25H,6,13,15H2,1-5H3
InChIKeyRQSZMDAPULQHBP-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.21
Rot. Bonds10

About dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2171962) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2171962
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namedimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc1OC
InChIInChI=1S/C27H31NO7/c1-6-13-35-23-12-9-19(14-24(23)32-3)25-21(26(29)33-4)16-28(17-22(25)27(30)34-5)15-18-7-10-20(31-2)11-8-18/h7-12,14,16-17,25H,6,13,15H2,1-5H3
InChIKeyRQSZMDAPULQHBP-UHFFFAOYSA-N
XLogP4.21
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[(4-fluorophenyl)methyl]-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2172335
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1291096
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026
diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305599
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1297774
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
ethyl 4-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4H-quinoline-3-carboxylate
CID 122181893

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 2171962) is dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc1OC.
What is the InChIKey of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RQSZMDAPULQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7/c1-6-13-35-23-12-9-19(14-24(23)32-3)25-21(26(29)33-4)16-28(17-22(25)27(30)34-5)15-18-7-10-20(31-2)11-8-18/h7-12,14,16-17,25H,6,13,15H2,1-5H3.
What are the key properties of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2171962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).