(3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one

C21H23N2OP — CID 145325613

IUPAC(3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one
SMILESC=Cc1c(/C=C\C)nc(/C(C=CC)=C/C(C)=O)n1-c1ccc(P)cc1
InChIInChI=1S/C21H23N2OP/c1-5-8-16(14-15(4)24)21-22-19(9-6-2)20(7-3)23(21)17-10-12-18(25)13-11-17/h5-14H,3,25H2,1-2,4H3/b8-5?,9-6-,16-14+
InChIKeyWJXMOBGTZQWONH-FWQAENMXSA-N
MW350.40 g/mol
LogP4.60
Rot. Bonds6

About (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one

(3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one (PubChem CID 145325613) has the molecular formula C21H23N2OP and a molecular weight of 350.40 g/mol. Its IUPAC name is (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one
PubChem CID145325613
Molecular FormulaC21H23N2OP
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name(3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one
SMILESC=Cc1c(/C=C\C)nc(/C(C=CC)=C/C(C)=O)n1-c1ccc(P)cc1
InChIInChI=1S/C21H23N2OP/c1-5-8-16(14-15(4)24)21-22-19(9-6-2)20(7-3)23(21)17-10-12-18(25)13-11-17/h5-14H,3,25H2,1-2,4H3/b8-5?,9-6-,16-14+
InChIKeyWJXMOBGTZQWONH-FWQAENMXSA-N
XLogP4.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one?
The IUPAC name of (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one (CID 145325613) is (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one.
What is the SMILES notation for (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one?
The canonical SMILES for (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one is C=Cc1c(/C=C\C)nc(/C(C=CC)=C/C(C)=O)n1-c1ccc(P)cc1.
What is the InChIKey of (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one?
The InChIKey is WJXMOBGTZQWONH-FWQAENMXSA-N. The full InChI is InChI=1S/C21H23N2OP/c1-5-8-16(14-15(4)24)21-22-19(9-6-2)20(7-3)23(21)17-10-12-18(25)13-11-17/h5-14H,3,25H2,1-2,4H3/b8-5?,9-6-,16-14+.
What are the key properties of (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one?
(3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one has a molecular weight of 350.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[5-ethenyl-1-(4-phosphanylphenyl)-4-[(Z)-prop-1-enyl]imidazol-2-yl]hepta-3,5-dien-2-one is sourced from PubChem (CID 145325613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).