(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H22BrNO6 — CID 108608582

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccco2)c1
InChIInChI=1S/C25H22BrNO6/c1-3-32-17-7-4-6-15(12-17)14-27-22(20-8-5-11-33-20)21(24(29)25(27)30)23(28)16-9-10-19(31-2)18(26)13-16/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyHKPNALWEBHXMCM-LNVKXUELSA-N
MW512.36 g/mol
LogP5.07
Rot. Bonds7

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608582) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108608582
Molecular FormulaC25H22BrNO6
Molecular Weight512.36 g/mol
Exact Mass511.06
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccco2)c1
InChIInChI=1S/C25H22BrNO6/c1-3-32-17-7-4-6-15(12-17)14-27-22(20-8-5-11-33-20)21(24(29)25(27)30)23(28)16-9-10-19(31-2)18(26)13-16/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyHKPNALWEBHXMCM-LNVKXUELSA-N
XLogP5.07
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608538
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108655886
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657209
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657203
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1082476
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657218
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608522
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636784
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608381
(4Z)-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108608505
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655967

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608582) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is HKPNALWEBHXMCM-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22BrNO6/c1-3-32-17-7-4-6-15(12-17)14-27-22(20-8-5-11-33-20)21(24(29)25(27)30)23(28)16-9-10-19(31-2)18(26)13-16/h4-13,22,28H,3,14H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 512.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).