4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C30H23N3O3 — CID 163487065

IUPAC4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(C/C=C/c3ccc(C#N)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12
InChIInChI=1S/C30H23N3O3/c1-29-15-16-30(36-29,14-4-5-19-8-10-20(17-31)11-9-19)26-25(29)27(34)33(28(26)35)24-13-12-21(18-32)22-6-2-3-7-23(22)24/h2-13,25-26H,14-16H2,1H3/b5-4+/t25?,26-,29?,30?/m0/s1
InChIKeyCJLKKEBZXLZIJL-DQVQCXMWSA-N
MW473.53 g/mol
LogP5.11
Rot. Bonds4

About 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 163487065) has the molecular formula C30H23N3O3 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID163487065
Molecular FormulaC30H23N3O3
Molecular Weight473.53 g/mol
Exact Mass473.17
IUPAC Name4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(C/C=C/c3ccc(C#N)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12
InChIInChI=1S/C30H23N3O3/c1-29-15-16-30(36-29,14-4-5-19-8-10-20(17-31)11-9-19)26-25(29)27(34)33(28(26)35)24-13-12-21(18-32)22-6-2-3-7-23(22)24/h2-13,25-26H,14-16H2,1H3/b5-4+/t25?,26-,29?,30?/m0/s1
InChIKeyCJLKKEBZXLZIJL-DQVQCXMWSA-N
XLogP5.11
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 163487065) is 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC12CCC(C/C=C/c3ccc(C#N)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12.
What is the InChIKey of 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is CJLKKEBZXLZIJL-DQVQCXMWSA-N. The full InChI is InChI=1S/C30H23N3O3/c1-29-15-16-30(36-29,14-4-5-19-8-10-20(17-31)11-9-19)26-25(29)27(34)33(28(26)35)24-13-12-21(18-32)22-6-2-3-7-23(22)24/h2-13,25-26H,14-16H2,1H3/b5-4+/t25?,26-,29?,30?/m0/s1.
What are the key properties of 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 473.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 163487065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).