[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

C28H21N5O4 — CID 3731846

IUPAC[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(Cn1c(-c2ccccn2)nc2ccccc21)NN=Cc1ccccc1OC(=O)C=Cc1ccco1
InChIInChI=1S/C28H21N5O4/c34-26(19-33-24-12-3-2-10-22(24)31-28(33)23-11-5-6-16-29-23)32-30-18-20-8-1-4-13-25(20)37-27(35)15-14-21-9-7-17-36-21/h1-18H,19H2,(H,32,34)
InChIKeyUWIJKEIBGBDNPS-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.46
Rot. Bonds8

About [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 3731846) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID3731846
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(Cn1c(-c2ccccn2)nc2ccccc21)NN=Cc1ccccc1OC(=O)C=Cc1ccco1
InChIInChI=1S/C28H21N5O4/c34-26(19-33-24-12-3-2-10-22(24)31-28(33)23-11-5-6-16-29-23)32-30-18-20-8-1-4-13-25(20)37-27(35)15-14-21-9-7-17-36-21/h1-18H,19H2,(H,32,34)
InChIKeyUWIJKEIBGBDNPS-UHFFFAOYSA-N
XLogP4.46
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41019568
N-(benzylideneamino)-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 3673852
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 3669972
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 135613980
2-(2-methylbenzimidazol-1-yl)-N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 9121317
(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
CID 3951419
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3983448
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5446419
3-(furan-2-yl)-N-(quinolin-4-ylmethylideneamino)prop-2-enamide
CID 6734706
2-(benzimidazol-1-yl)-N-(furan-2-ylmethylideneamino)acetamide
CID 697064
N-[(2-methoxyphenyl)methylideneamino]-2-[2-(phenylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 70689682

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (CID 3731846) is [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is O=C(Cn1c(-c2ccccn2)nc2ccccc21)NN=Cc1ccccc1OC(=O)C=Cc1ccco1.
What is the InChIKey of [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is UWIJKEIBGBDNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4/c34-26(19-33-24-12-3-2-10-22(24)31-28(33)23-11-5-6-16-29-23)32-30-18-20-8-1-4-13-25(20)37-27(35)15-14-21-9-7-17-36-21/h1-18H,19H2,(H,32,34).
What are the key properties of [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 491.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3731846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).