(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

C29H22ClNO5 — CID 126337197

IUPAC(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCOc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C29H22ClNO5/c1-15-3-12-20-22-14-21(16-4-10-19(35-2)11-5-16)24-26(25(22)29(34)36-23(20)13-15)28(33)31(27(24)32)18-8-6-17(30)7-9-18/h3-14,21,24-26H,1-2H3/t21-,24+,25-,26+/m0/s1
InChIKeyCDDFJCZFZNVYLL-XDWXJERXSA-N
MW499.95 g/mol
LogP5.18
Rot. Bonds3

About (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (PubChem CID 126337197) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.

Molecular Properties

Compound Name(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
PubChem CID126337197
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCOc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C29H22ClNO5/c1-15-3-12-20-22-14-21(16-4-10-19(35-2)11-5-16)24-26(25(22)29(34)36-23(20)13-15)28(33)31(27(24)32)18-8-6-17(30)7-9-18/h3-14,21,24-26H,1-2H3/t21-,24+,25-,26+/m0/s1
InChIKeyCDDFJCZFZNVYLL-XDWXJERXSA-N
XLogP5.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The IUPAC name of (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (CID 126337197) is (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.
What is the SMILES notation for (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The canonical SMILES for (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The InChIKey is CDDFJCZFZNVYLL-XDWXJERXSA-N. The full InChI is InChI=1S/C29H22ClNO5/c1-15-3-12-20-22-14-21(16-4-10-19(35-2)11-5-16)24-26(25(22)29(34)36-23(20)13-15)28(33)31(27(24)32)18-8-6-17(30)7-9-18/h3-14,21,24-26H,1-2H3/t21-,24+,25-,26+/m0/s1.
What are the key properties of (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione has a molecular weight of 499.95 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is sourced from PubChem (CID 126337197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).