(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one

C26H20BrN3O4 — CID 122193265

IUPAC(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
SMILESO=C1O/C(=C\Cn2cnc3cncc(Br)c32)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C26H20BrN3O4/c27-20-13-28-14-21-23(20)30(17-29-21)12-11-22-24(32-15-18-7-3-1-4-8-18)25(26(31)34-22)33-16-19-9-5-2-6-10-19/h1-11,13-14,17H,12,15-16H2/b22-11-
InChIKeyVSTBWOLQIHBKPG-JJFYIABZSA-N
MW518.37 g/mol
LogP5.28
Rot. Bonds8

About (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one

(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one (PubChem CID 122193265) has the molecular formula C26H20BrN3O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one.

Molecular Properties

Compound Name(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
PubChem CID122193265
Molecular FormulaC26H20BrN3O4
Molecular Weight518.37 g/mol
Exact Mass517.06
IUPAC Name(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
SMILESO=C1O/C(=C\Cn2cnc3cncc(Br)c32)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C26H20BrN3O4/c27-20-13-28-14-21-23(20)30(17-29-21)12-11-22-24(32-15-18-7-3-1-4-8-18)25(26(31)34-22)33-16-19-9-5-2-6-10-19/h1-11,13-14,17H,12,15-16H2/b22-11-
InChIKeyVSTBWOLQIHBKPG-JJFYIABZSA-N
XLogP5.28
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
The IUPAC name of (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one (CID 122193265) is (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one.
What is the SMILES notation for (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
The canonical SMILES for (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one is O=C1O/C(=C\Cn2cnc3cncc(Br)c32)C(OCc2ccccc2)=C1OCc1ccccc1.
What is the InChIKey of (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
The InChIKey is VSTBWOLQIHBKPG-JJFYIABZSA-N. The full InChI is InChI=1S/C26H20BrN3O4/c27-20-13-28-14-21-23(20)30(17-29-21)12-11-22-24(32-15-18-7-3-1-4-8-18)25(26(31)34-22)33-16-19-9-5-2-6-10-19/h1-11,13-14,17H,12,15-16H2/b22-11-.
What are the key properties of (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one has a molecular weight of 518.37 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one is sourced from PubChem (CID 122193265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).