(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione

C30H21Cl2NO4 — CID 139234056

IUPAC(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione
SMILESCN1C[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C(=O)c2ccccc2Cl)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H21Cl2NO4/c1-33-16-22(25-15-14-24(37-25)17-10-12-18(31)13-11-17)26(27(34)21-8-4-5-9-23(21)32)30(33)28(35)19-6-2-3-7-20(19)29(30)36/h2-15,22,26H,16H2,1H3/t22-,26+/m1/s1
InChIKeyBYXCNTYMBDFMPS-GJZUVCINSA-N
MW530.41 g/mol
LogP6.60
Rot. Bonds4

About (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione

(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione (PubChem CID 139234056) has the molecular formula C30H21Cl2NO4 and a molecular weight of 530.41 g/mol. Its IUPAC name is (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione.

Molecular Properties

Compound Name(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione
PubChem CID139234056
Molecular FormulaC30H21Cl2NO4
Molecular Weight530.41 g/mol
Exact Mass529.08
IUPAC Name(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione
SMILESCN1C[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C(=O)c2ccccc2Cl)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H21Cl2NO4/c1-33-16-22(25-15-14-24(37-25)17-10-12-18(31)13-11-17)26(27(34)21-8-4-5-9-23(21)32)30(33)28(35)19-6-2-3-7-20(19)29(30)36/h2-15,22,26H,16H2,1H3/t22-,26+/m1/s1
InChIKeyBYXCNTYMBDFMPS-GJZUVCINSA-N
XLogP6.60
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione?
The IUPAC name of (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione (CID 139234056) is (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione.
What is the SMILES notation for (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione?
The canonical SMILES for (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione is CN1C[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C(=O)c2ccccc2Cl)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione?
The InChIKey is BYXCNTYMBDFMPS-GJZUVCINSA-N. The full InChI is InChI=1S/C30H21Cl2NO4/c1-33-16-22(25-15-14-24(37-25)17-10-12-18(31)13-11-17)26(27(34)21-8-4-5-9-23(21)32)30(33)28(35)19-6-2-3-7-20(19)29(30)36/h2-15,22,26H,16H2,1H3/t22-,26+/m1/s1.
What are the key properties of (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione?
(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione has a molecular weight of 530.41 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 139234056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).