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

C23H27NO3 — CID 126583072

IUPAC(3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C1/C(=O)NC(/C(C=C)=C/C=C(\C)O)(C(/C=C\C(=C)O)=C/C)/C1=C/C
InChIInChI=1S/C23H27NO3/c1-7-11-20-21(10-4)23(24-22(20)27,18(8-2)14-12-16(5)25)19(9-3)15-13-17(6)26/h7-15,25-26H,1-2,6H2,3-5H3,(H,24,27)/b15-13-,16-12+,18-14+,19-9+,20-11+,21-10+
InChIKeyCPOKZYZXRYOLRH-ZVPODCJISA-N
MW365.47 g/mol
LogP5.06
Rot. Bonds7

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

(3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one (PubChem CID 126583072) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one
PubChem CID126583072
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C1/C(=O)NC(/C(C=C)=C/C=C(\C)O)(C(/C=C\C(=C)O)=C/C)/C1=C/C
InChIInChI=1S/C23H27NO3/c1-7-11-20-21(10-4)23(24-22(20)27,18(8-2)14-12-16(5)25)19(9-3)15-13-17(6)26/h7-15,25-26H,1-2,6H2,3-5H3,(H,24,27)/b15-13-,16-12+,18-14+,19-9+,20-11+,21-10+
InChIKeyCPOKZYZXRYOLRH-ZVPODCJISA-N
XLogP5.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one?
The IUPAC name of (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one (CID 126583072) is (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one?
The canonical SMILES for (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one is C=C/C=C1/C(=O)NC(/C(C=C)=C/C=C(\C)O)(C(/C=C\C(=C)O)=C/C)/C1=C/C.
What is the InChIKey of (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one?
The InChIKey is CPOKZYZXRYOLRH-ZVPODCJISA-N. The full InChI is InChI=1S/C23H27NO3/c1-7-11-20-21(10-4)23(24-22(20)27,18(8-2)14-12-16(5)25)19(9-3)15-13-17(6)26/h7-15,25-26H,1-2,6H2,3-5H3,(H,24,27)/b15-13-,16-12+,18-14+,19-9+,20-11+,21-10+.
What are the key properties of (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one?
(3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one has a molecular weight of 365.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one is sourced from PubChem (CID 126583072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).