(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one

C24H27NO3 — CID 138602016

IUPAC(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C1/C(=O)NC(C(=C)/C=C\C(O)=C/C)(/C(C)=C/C=C(/O)C=C)/C1=C/C=C
InChIInChI=1S/C24H27NO3/c1-7-11-21-22(12-8-2)24(25-23(21)28,17(5)13-15-19(26)9-3)18(6)14-16-20(27)10-4/h7-16,26-27H,1-3,6H2,4-5H3,(H,25,28)/b16-14-,17-13+,19-15+,20-10+,21-11+,22-12+
InChIKeyHGRIVADMKOOKHI-YQHNWAGCSA-N
MW377.48 g/mol
LogP5.23
Rot. Bonds8

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

(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (PubChem CID 138602016) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
PubChem CID138602016
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C1/C(=O)NC(C(=C)/C=C\C(O)=C/C)(/C(C)=C/C=C(/O)C=C)/C1=C/C=C
InChIInChI=1S/C24H27NO3/c1-7-11-21-22(12-8-2)24(25-23(21)28,17(5)13-15-19(26)9-3)18(6)14-16-20(27)10-4/h7-16,26-27H,1-3,6H2,4-5H3,(H,25,28)/b16-14-,17-13+,19-15+,20-10+,21-11+,22-12+
InChIKeyHGRIVADMKOOKHI-YQHNWAGCSA-N
XLogP5.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.23
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)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The IUPAC name of (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (CID 138602016) is (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The canonical SMILES for (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is C=C/C=C1/C(=O)NC(C(=C)/C=C\C(O)=C/C)(/C(C)=C/C=C(/O)C=C)/C1=C/C=C.
What is the InChIKey of (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The InChIKey is HGRIVADMKOOKHI-YQHNWAGCSA-N. The full InChI is InChI=1S/C24H27NO3/c1-7-11-21-22(12-8-2)24(25-23(21)28,17(5)13-15-19(26)9-3)18(6)14-16-20(27)10-4/h7-16,26-27H,1-3,6H2,4-5H3,(H,25,28)/b16-14-,17-13+,19-15+,20-10+,21-11+,22-12+.
What are the key properties of (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one has a molecular weight of 377.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 138602016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).