(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one

C18H18N2O — CID 130311150

IUPAC(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one
SMILESC=C/C=C\C(=C/C=C)c1ncc(C(=O)/C(C=C)=C/C=C)[nH]1
InChIInChI=1S/C18H18N2O/c1-5-9-12-15(11-7-3)18-19-13-16(20-18)17(21)14(8-4)10-6-2/h5-13H,1-4H2,(H,19,20)/b12-9-,14-10+,15-11+
InChIKeySVDNZZGONPWALO-SLCDUTSESA-N
MW278.36 g/mol
LogP4.20
Rot. Bonds8

About (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one

(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one (PubChem CID 130311150) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one
PubChem CID130311150
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one
SMILESC=C/C=C\C(=C/C=C)c1ncc(C(=O)/C(C=C)=C/C=C)[nH]1
InChIInChI=1S/C18H18N2O/c1-5-9-12-15(11-7-3)18-19-13-16(20-18)17(21)14(8-4)10-6-2/h5-13H,1-4H2,(H,19,20)/b12-9-,14-10+,15-11+
InChIKeySVDNZZGONPWALO-SLCDUTSESA-N
XLogP4.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one (CID 130311150) is (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one is C=C/C=C\C(=C/C=C)c1ncc(C(=O)/C(C=C)=C/C=C)[nH]1.
What is the InChIKey of (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one?
The InChIKey is SVDNZZGONPWALO-SLCDUTSESA-N. The full InChI is InChI=1S/C18H18N2O/c1-5-9-12-15(11-7-3)18-19-13-16(20-18)17(21)14(8-4)10-6-2/h5-13H,1-4H2,(H,19,20)/b12-9-,14-10+,15-11+.
What are the key properties of (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one?
(2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one has a molecular weight of 278.36 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-imidazol-5-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 130311150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).