(3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione

C21H19NO2 — CID 146167010

IUPAC(3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1=C(C=C)C=C
InChIInChI=1S/C21H19NO2/c1-4-14(5-2)18-15(6-3)12-13-17-19(18)21(24)22(20(17)23)16-10-8-7-9-11-16/h4-12,17,19H,1-3,13H2/t17-,19-/m1/s1
InChIKeyPFHJLYHRRSBALV-IEBWSBKVSA-N
MW317.39 g/mol
LogP3.98
Rot. Bonds4

About (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione

(3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione (PubChem CID 146167010) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione
PubChem CID146167010
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1=C(C=C)C=C
InChIInChI=1S/C21H19NO2/c1-4-14(5-2)18-15(6-3)12-13-17-19(18)21(24)22(20(17)23)16-10-8-7-9-11-16/h4-12,17,19H,1-3,13H2/t17-,19-/m1/s1
InChIKeyPFHJLYHRRSBALV-IEBWSBKVSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione (CID 146167010) is (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1=C(C=C)C=C.
What is the InChIKey of (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is PFHJLYHRRSBALV-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H19NO2/c1-4-14(5-2)18-15(6-3)12-13-17-19(18)21(24)22(20(17)23)16-10-8-7-9-11-16/h4-12,17,19H,1-3,13H2/t17-,19-/m1/s1.
What are the key properties of (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
(3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 317.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6-ethenyl-7-penta-1,4-dien-3-ylidene-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 146167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).