(3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one

C23H27NO — CID 155398959

IUPAC(3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C\C=C(/C)C1(C(/C=C\C)=C/C=C)NC(=O)C(=C/C)/C1=C\C=C
InChIInChI=1S/C23H27NO/c1-7-12-13-17-18(6)23(19(14-8-2)15-9-3)21(16-10-4)20(11-5)22(25)24-23/h7-17H,1-2,4H2,3,5-6H3,(H,24,25)/b13-12-,15-9-,18-17+,19-14+,20-11+,21-16+
InChIKeyBMWJRAHKVRJHDF-CMLKNKGJSA-N
MW333.48 g/mol
LogP5.29
Rot. Bonds7

About (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one

(3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one (PubChem CID 155398959) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one
PubChem CID155398959
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C\C=C(/C)C1(C(/C=C\C)=C/C=C)NC(=O)C(=C/C)/C1=C\C=C
InChIInChI=1S/C23H27NO/c1-7-12-13-17-18(6)23(19(14-8-2)15-9-3)21(16-10-4)20(11-5)22(25)24-23/h7-17H,1-2,4H2,3,5-6H3,(H,24,25)/b13-12-,15-9-,18-17+,19-14+,20-11+,21-16+
InChIKeyBMWJRAHKVRJHDF-CMLKNKGJSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one?
The IUPAC name of (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one (CID 155398959) is (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one?
The canonical SMILES for (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one is C=C/C=C\C=C(/C)C1(C(/C=C\C)=C/C=C)NC(=O)C(=C/C)/C1=C\C=C.
What is the InChIKey of (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one?
The InChIKey is BMWJRAHKVRJHDF-CMLKNKGJSA-N. The full InChI is InChI=1S/C23H27NO/c1-7-12-13-17-18(6)23(19(14-8-2)15-9-3)21(16-10-4)20(11-5)22(25)24-23/h7-17H,1-2,4H2,3,5-6H3,(H,24,25)/b13-12-,15-9-,18-17+,19-14+,20-11+,21-16+.
What are the key properties of (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one?
(3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one has a molecular weight of 333.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-ethylidene-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidin-2-one is sourced from PubChem (CID 155398959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).