(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C32H33F6NO5 — CID 23776246

IUPAC(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccccc2O)CC)[C@H](CO)[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H33F6NO5/c1-3-17(11-19-7-5-6-8-25(19)41)9-10-26(42)27-18(4-2)12-23-28(24(27)16-40)30(44)39(29(23)43)22-14-20(31(33,34)35)13-21(15-22)32(36,37)38/h5-8,11,13-15,23-24,26,28,40-42H,3-4,9-10,12,16H2,1-2H3/b17-11+/t23-,24+,26-,28-/m1/s1
InChIKeyMFBMYBNUZHAYOD-FPRQPLKKSA-N
MW625.61 g/mol
LogP6.89
Rot. Bonds9

About (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23776246) has the molecular formula C32H33F6NO5 and a molecular weight of 625.61 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23776246
Molecular FormulaC32H33F6NO5
Molecular Weight625.61 g/mol
Exact Mass625.23
IUPAC Name(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccccc2O)CC)[C@H](CO)[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H33F6NO5/c1-3-17(11-19-7-5-6-8-25(19)41)9-10-26(42)27-18(4-2)12-23-28(24(27)16-40)30(44)39(29(23)43)22-14-20(31(33,34)35)13-21(15-22)32(36,37)38/h5-8,11,13-15,23-24,26,28,40-42H,3-4,9-10,12,16H2,1-2H3/b17-11+/t23-,24+,26-,28-/m1/s1
InChIKeyMFBMYBNUZHAYOD-FPRQPLKKSA-N
XLogP6.89
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23776246) is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2ccccc2O)CC)[C@H](CO)[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MFBMYBNUZHAYOD-FPRQPLKKSA-N. The full InChI is InChI=1S/C32H33F6NO5/c1-3-17(11-19-7-5-6-8-25(19)41)9-10-26(42)27-18(4-2)12-23-28(24(27)16-40)30(44)39(29(23)43)22-14-20(31(33,34)35)13-21(15-22)32(36,37)38/h5-8,11,13-15,23-24,26,28,40-42H,3-4,9-10,12,16H2,1-2H3/b17-11+/t23-,24+,26-,28-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 625.61 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23776246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).