4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid

C31H28Cl2FN3O4 — CID 146426343

IUPAC4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid
SMILESC=C1/C(=C\C(Cl)=C/C)NC(=O)[C@@]12[C@H](c1cccc(Cl)c1F)[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C[C@H]1N2CC1CC1
InChIInChI=1S/C31H28Cl2FN3O4/c1-3-19(32)13-23-16(2)31(30(41)35-23)26(21-5-4-6-22(33)27(21)34)25-24(37(31)14-17-7-8-17)15-36(28(25)38)20-11-9-18(10-12-20)29(39)40/h3-6,9-13,17,24-26H,2,7-8,14-15H2,1H3,(H,35,41)(H,39,40)/b19-3+,23-13+/t24-,25+,26-,31+/m1/s1
InChIKeyLXSZYSKELWKXOT-MGZMAVCISA-N
MW596.49 g/mol
LogP5.47
Rot. Bonds6

About 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid

4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid (PubChem CID 146426343) has the molecular formula C31H28Cl2FN3O4 and a molecular weight of 596.49 g/mol. Its IUPAC name is 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid
PubChem CID146426343
Molecular FormulaC31H28Cl2FN3O4
Molecular Weight596.49 g/mol
Exact Mass595.14
IUPAC Name4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid
SMILESC=C1/C(=C\C(Cl)=C/C)NC(=O)[C@@]12[C@H](c1cccc(Cl)c1F)[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C[C@H]1N2CC1CC1
InChIInChI=1S/C31H28Cl2FN3O4/c1-3-19(32)13-23-16(2)31(30(41)35-23)26(21-5-4-6-22(33)27(21)34)25-24(37(31)14-17-7-8-17)15-36(28(25)38)20-11-9-18(10-12-20)29(39)40/h3-6,9-13,17,24-26H,2,7-8,14-15H2,1H3,(H,35,41)(H,39,40)/b19-3+,23-13+/t24-,25+,26-,31+/m1/s1
InChIKeyLXSZYSKELWKXOT-MGZMAVCISA-N
XLogP5.47
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid?
The IUPAC name of 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid (CID 146426343) is 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid?
The canonical SMILES for 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid is C=C1/C(=C\C(Cl)=C/C)NC(=O)[C@@]12[C@H](c1cccc(Cl)c1F)[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C[C@H]1N2CC1CC1.
What is the InChIKey of 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid?
The InChIKey is LXSZYSKELWKXOT-MGZMAVCISA-N. The full InChI is InChI=1S/C31H28Cl2FN3O4/c1-3-19(32)13-23-16(2)31(30(41)35-23)26(21-5-4-6-22(33)27(21)34)25-24(37(31)14-17-7-8-17)15-36(28(25)38)20-11-9-18(10-12-20)29(39)40/h3-6,9-13,17,24-26H,2,7-8,14-15H2,1H3,(H,35,41)(H,39,40)/b19-3+,23-13+/t24-,25+,26-,31+/m1/s1.
What are the key properties of 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid?
4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid has a molecular weight of 596.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid is sourced from PubChem (CID 146426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).