(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H29BrF6N2O5 — CID 135787345

IUPAC(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H29BrF6N2O5/c1-48-16-20-12-25-31(33(47)44(32(25)46)24-14-21(34(37,38)39)13-22(15-24)35(40,41)42)26-17-49-29(30(20)26)8-5-18(27-4-2-3-9-43-27)10-19-11-23(36)6-7-28(19)45/h2-4,6-7,9-11,13-15,25-26,29,31,45H,5,8,12,16-17H2,1H3/b18-10-/t25-,26+,29-,31-/m1/s1
InChIKeyZXUTWNCVOUWZJY-YAHRBGRXSA-N
MW751.52 g/mol
LogP8.08
Rot. Bonds8

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135787345) has the molecular formula C35H29BrF6N2O5 and a molecular weight of 751.52 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135787345
Molecular FormulaC35H29BrF6N2O5
Molecular Weight751.52 g/mol
Exact Mass750.12
IUPAC Name(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H29BrF6N2O5/c1-48-16-20-12-25-31(33(47)44(32(25)46)24-14-21(34(37,38)39)13-22(15-24)35(40,41)42)26-17-49-29(30(20)26)8-5-18(27-4-2-3-9-43-27)10-19-11-23(36)6-7-28(19)45/h2-4,6-7,9-11,13-15,25-26,29,31,45H,5,8,12,16-17H2,1H3/b18-10-/t25-,26+,29-,31-/m1/s1
InChIKeyZXUTWNCVOUWZJY-YAHRBGRXSA-N
XLogP8.08
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.52
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135787345) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[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 (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is ZXUTWNCVOUWZJY-YAHRBGRXSA-N. The full InChI is InChI=1S/C35H29BrF6N2O5/c1-48-16-20-12-25-31(33(47)44(32(25)46)24-14-21(34(37,38)39)13-22(15-24)35(40,41)42)26-17-49-29(30(20)26)8-5-18(27-4-2-3-9-43-27)10-19-11-23(36)6-7-28(19)45/h2-4,6-7,9-11,13-15,25-26,29,31,45H,5,8,12,16-17H2,1H3/b18-10-/t25-,26+,29-,31-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 751.52 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135787345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).