(3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C44H34F6N4O6 — CID 144531339

IUPAC(3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCN1C(=O)[C@H]2C[C@@H]3C(=O)N(c4cccc(-c5nc6cc(C(c7ccc8oc(-c9ccc(C(C)(C)C)cc9)nc8c7)(C(F)(F)F)C(F)(F)F)ccc6o5)c4)C(=O)[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C44H34F6N4O6/c1-41(2,3)23-10-8-21(9-11-23)35-51-31-17-24(12-14-33(31)59-35)42(43(45,46)47,44(48,49)50)25-13-15-34-32(18-25)52-36(60-34)22-6-5-7-26(16-22)54-39(57)29-19-27-28(20-30(29)40(54)58)38(56)53(4)37(27)55/h5-18,27-30H,19-20H2,1-4H3/t27-,28+,29-,30+
InChIKeyMGDNOAUOWNXPAK-RLQUZOAZSA-N
MW828.77 g/mol
LogP9.14
Rot. Bonds5

About (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

(3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 144531339) has the molecular formula C44H34F6N4O6 and a molecular weight of 828.77 g/mol. Its IUPAC name is (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name(3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID144531339
Molecular FormulaC44H34F6N4O6
Molecular Weight828.77 g/mol
Exact Mass828.24
IUPAC Name(3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCN1C(=O)[C@H]2C[C@@H]3C(=O)N(c4cccc(-c5nc6cc(C(c7ccc8oc(-c9ccc(C(C)(C)C)cc9)nc8c7)(C(F)(F)F)C(F)(F)F)ccc6o5)c4)C(=O)[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C44H34F6N4O6/c1-41(2,3)23-10-8-21(9-11-23)35-51-31-17-24(12-14-33(31)59-35)42(43(45,46)47,44(48,49)50)25-13-15-34-32(18-25)52-36(60-34)22-6-5-7-26(16-22)54-39(57)29-19-27-28(20-30(29)40(54)58)38(56)53(4)37(27)55/h5-18,27-30H,19-20H2,1-4H3/t27-,28+,29-,30+
InChIKeyMGDNOAUOWNXPAK-RLQUZOAZSA-N
XLogP9.14
TPSA126.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.77
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 6768103
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491507
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76314762
2-phenyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 76318351
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821
3-Ethyl-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 1626592
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902
Benzoxazole, 2,2a(2)-(1,2-ethenediyldi-4,1-phenylene)bis[5-ethyl-
CID 78410911
5-Benzoxazoleethanol, beta-methyl-2-phenyl-, hydrate (4:1)
CID 46400
5-tert-Butyl-2-(2-(4-(2-(5-tert-butylbenzoxazol-2-yl)vinyl)phenyl)vinyl)benzoxazole
CID 12595419
2-[3-[5-(3-Methylphenyl)-1,3-benzoxazol-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 172448001

Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 144531339) is (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CN1C(=O)[C@H]2C[C@@H]3C(=O)N(c4cccc(-c5nc6cc(C(c7ccc8oc(-c9ccc(C(C)(C)C)cc9)nc8c7)(C(F)(F)F)C(F)(F)F)ccc6o5)c4)C(=O)[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MGDNOAUOWNXPAK-RLQUZOAZSA-N. The full InChI is InChI=1S/C44H34F6N4O6/c1-41(2,3)23-10-8-21(9-11-23)35-51-31-17-24(12-14-33(31)59-35)42(43(45,46)47,44(48,49)50)25-13-15-34-32(18-25)52-36(60-34)22-6-5-7-26(16-22)54-39(57)29-19-27-28(20-30(29)40(54)58)38(56)53(4)37(27)55/h5-18,27-30H,19-20H2,1-4H3/t27-,28+,29-,30+.
What are the key properties of (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
(3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 828.77 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,7aR,8aR)-2-[3-[5-[2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-6-methyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 144531339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).