bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate

C30H24N2O4 — CID 91306985

IUPACbis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccc(C=Cc2ccncc2)cc1)Oc1ccc(C=Cc2ccncc2)cc1
InChIInChI=1S/C30H24N2O4/c33-29(35-27-9-5-23(6-10-27)1-3-25-15-19-31-20-16-25)13-14-30(34)36-28-11-7-24(8-12-28)2-4-26-17-21-32-22-18-26/h1-12,15-22H,13-14H2
InChIKeyGDLDXVVHLXMCOL-UHFFFAOYSA-N
MW476.53 g/mol
LogP6.11
Rot. Bonds9

About bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate

bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate (PubChem CID 91306985) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate.

Molecular Properties

Compound Namebis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate
PubChem CID91306985
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Namebis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccc(C=Cc2ccncc2)cc1)Oc1ccc(C=Cc2ccncc2)cc1
InChIInChI=1S/C30H24N2O4/c33-29(35-27-9-5-23(6-10-27)1-3-25-15-19-31-20-16-25)13-14-30(34)36-28-11-7-24(8-12-28)2-4-26-17-21-32-22-18-26/h1-12,15-22H,13-14H2
InChIKeyGDLDXVVHLXMCOL-UHFFFAOYSA-N
XLogP6.11
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bisacodyl
CID 2391
1,4-Phenylene diisonicotinate
CID 3236860
3-{Methyl-[3-(4-pyridin-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 11078398
3-(4-Acetoxybenzylidene)anabaseine
CID 46702533
3-(4-Pivaloyloxybenzylidene)anabaseine
CID 46702694
3-(2-Acetoxylbenzylidine)anabasaine
CID 46702869
3-(2-Pivaloyloxybenzylidene)anabaseine
CID 46702874
4-(3-Methoxy-3-oxo-1-propen-1-yl)phenyl isonicotinate
CID 885515
Ethyl 4-(2-phenoxyethyl)-1-(4-pyridinylmethyl)-4-piperidinecarboxylate
CID 16187442
[4-[(E)-[(3E)-3-benzylidene-2-oxocyclohexylidene]methyl]phenyl] pyridine-3-carboxylate
CID 137633114
4-Hexylphenyl isonicotinate
CID 3430960
Pyridin-4-yl-acetic acid phenyl ester
CID 11218132

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate?
The IUPAC name of bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate (CID 91306985) is bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate.
What is the SMILES notation for bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate?
The canonical SMILES for bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate is O=C(CCC(=O)Oc1ccc(C=Cc2ccncc2)cc1)Oc1ccc(C=Cc2ccncc2)cc1.
What is the InChIKey of bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate?
The InChIKey is GDLDXVVHLXMCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c33-29(35-27-9-5-23(6-10-27)1-3-25-15-19-31-20-16-25)13-14-30(34)36-28-11-7-24(8-12-28)2-4-26-17-21-32-22-18-26/h1-12,15-22H,13-14H2.
What are the key properties of bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate?
bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate has a molecular weight of 476.53 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate is sourced from PubChem (CID 91306985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).