(1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one

C27H30N4O — CID 87055086

IUPAC(1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCC(C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)CC)nc2ccccc21
InChIInChI=1S/C27H30N4O/c1-5-19(3)30-24-13-9-7-11-22(24)28-26(30)17-15-21(32)16-18-27-29-23-12-8-10-14-25(23)31(27)20(4)6-2/h7-20H,5-6H2,1-4H3/b17-15+,18-16+
InChIKeyWRELPCUGNHREMK-YTEMWHBBSA-N
MW426.56 g/mol
LogP6.62
Rot. Bonds8

About (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 87055086) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID87055086
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCC(C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)CC)nc2ccccc21
InChIInChI=1S/C27H30N4O/c1-5-19(3)30-24-13-9-7-11-22(24)28-26(30)17-15-21(32)16-18-27-29-23-12-8-10-14-25(23)31(27)20(4)6-2/h7-20H,5-6H2,1-4H3/b17-15+,18-16+
InChIKeyWRELPCUGNHREMK-YTEMWHBBSA-N
XLogP6.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 87055086) is (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one is CCC(C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)CC)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is WRELPCUGNHREMK-YTEMWHBBSA-N. The full InChI is InChI=1S/C27H30N4O/c1-5-19(3)30-24-13-9-7-11-22(24)28-26(30)17-15-21(32)16-18-27-29-23-12-8-10-14-25(23)31(27)20(4)6-2/h7-20H,5-6H2,1-4H3/b17-15+,18-16+.
What are the key properties of (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 426.56 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1-butan-2-ylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 87055086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).