2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H23NO3 — CID 135036566

IUPAC2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C/C(=C/c1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H23NO3/c25-22-20-13-7-8-14-21(20)23(26)24(22)16-19(15-17-9-3-1-4-10-17)27-18-11-5-2-6-12-18/h1-6,9-12,15,20-21H,7-8,13-14,16H2/b19-15-
InChIKeyKBRYMEQEYZQPBP-CYVLTUHYSA-N
MW361.44 g/mol
LogP4.28
Rot. Bonds5

About 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 135036566) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID135036566
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C/C(=C/c1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H23NO3/c25-22-20-13-7-8-14-21(20)23(26)24(22)16-19(15-17-9-3-1-4-10-17)27-18-11-5-2-6-12-18/h1-6,9-12,15,20-21H,7-8,13-14,16H2/b19-15-
InChIKeyKBRYMEQEYZQPBP-CYVLTUHYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 135036566) is 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1C/C(=C/c1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KBRYMEQEYZQPBP-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-22-20-13-7-8-14-21(20)23(26)24(22)16-19(15-17-9-3-1-4-10-17)27-18-11-5-2-6-12-18/h1-6,9-12,15,20-21H,7-8,13-14,16H2/b19-15-.
What are the key properties of 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 361.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 135036566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).