[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

C27H27NO7 — CID 73350539

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC
InChIInChI=1S/C27H27NO7/c1-31-22-8-6-17(13-24(22)32-2)11-20-16-34-27(30)21(20)12-18-7-9-23(25(14-18)33-3)35-26(29)19-5-4-10-28-15-19/h4-10,13-15,20-21H,11-12,16H2,1-3H3/t20-,21+/m0/s1
InChIKeyRYCPRSWGUVEOAK-LEWJYISDSA-N
MW477.51 g/mol
LogP3.90
Rot. Bonds9

About [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 73350539) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID73350539
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC
InChIInChI=1S/C27H27NO7/c1-31-22-8-6-17(13-24(22)32-2)11-20-16-34-27(30)21(20)12-18-7-9-23(25(14-18)33-3)35-26(29)19-5-4-10-28-15-19/h4-10,13-15,20-21H,11-12,16H2,1-3H3/t20-,21+/m0/s1
InChIKeyRYCPRSWGUVEOAK-LEWJYISDSA-N
XLogP3.90
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Methyl 5-(6-methoxynaphthalen-2-yl)pyridine-3-carboxylate
CID 25034347
Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
CID 718402
4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
Estrapronicate
CID 66433
2,5-Dimethylphenyl nicotinate
CID 835400
3,5-Dimethylphenyl nicotinate
CID 881025
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
ST51003480
CID 5336233

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 73350539) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is RYCPRSWGUVEOAK-LEWJYISDSA-N. The full InChI is InChI=1S/C27H27NO7/c1-31-22-8-6-17(13-24(22)32-2)11-20-16-34-27(30)21(20)12-18-7-9-23(25(14-18)33-3)35-26(29)19-5-4-10-28-15-19/h4-10,13-15,20-21H,11-12,16H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 73350539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).