[4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate

C39H28N4O8 — CID 143295327

IUPAC[4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
SMILESCC(C)(c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1
InChIInChI=1S/C39H28N4O8/c1-39(2,29-11-13-31(48-35(44)25-7-3-15-40-21-25)33(19-29)50-37(46)27-9-5-17-42-23-27)30-12-14-32(49-36(45)26-8-4-16-41-22-26)34(20-30)51-38(47)28-10-6-18-43-24-28/h3-24H,1-2H3
InChIKeySVRSPZORLXZGSZ-UHFFFAOYSA-N
MW680.67 g/mol
LogP6.47
Rot. Bonds10

About [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate

[4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (PubChem CID 143295327) has the molecular formula C39H28N4O8 and a molecular weight of 680.67 g/mol. Its IUPAC name is [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
PubChem CID143295327
Molecular FormulaC39H28N4O8
Molecular Weight680.67 g/mol
Exact Mass680.19
IUPAC Name[4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
SMILESCC(C)(c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1
InChIInChI=1S/C39H28N4O8/c1-39(2,29-11-13-31(48-35(44)25-7-3-15-40-21-25)33(19-29)50-37(46)27-9-5-17-42-23-27)30-12-14-32(49-36(45)26-8-4-16-41-22-26)34(20-30)51-38(47)28-10-6-18-43-24-28/h3-24H,1-2H3
InChIKeySVRSPZORLXZGSZ-UHFFFAOYSA-N
XLogP6.47
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butylphenyl nicotinate
CID 765763
(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl) pyridine-3-carboxylate
CID 137661696
(2-Methoxy-4-prop-2-enylphenyl) pyridine-3-carboxylate
CID 12902593
[(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl] pyridine-3-carboxylate
CID 117726779
3-Pyridinecarboxylic acid, 4-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl ester
CID 64501
Nicotinic acid, p-cyclohexylphenyl ester (7CI,8CI)
CID 198853
Nicotinic acid, diester with 2,4'-dihydroxy-3'-methoxyacetophenone
CID 209355
Niceverine
CID 166529
[3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
CID 12637072
[2,2-Dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate
CID 14086155
[(1R,2R,4aR,5R,8aS)-5-[(E)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxofuran-3-yl]ethenyl]-1,4a-dimethyl-6-methylidene-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate
CID 44437493
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 71712722

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (CID 143295327) is [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is CC(C)(c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1.
What is the InChIKey of [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The InChIKey is SVRSPZORLXZGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O8/c1-39(2,29-11-13-31(48-35(44)25-7-3-15-40-21-25)33(19-29)50-37(46)27-9-5-17-42-23-27)30-12-14-32(49-36(45)26-8-4-16-41-22-26)34(20-30)51-38(47)28-10-6-18-43-24-28/h3-24H,1-2H3.
What are the key properties of [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
[4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate has a molecular weight of 680.67 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,4-bis(pyridine-3-carbonyloxy)phenyl]propan-2-yl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 143295327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).