(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C29H27Cl2NO5 — CID 98387029

IUPAC(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H27Cl2NO5/c1-18-15-21(37-17-19-7-4-3-5-8-19)10-11-22(18)27(33)25-26(20-9-12-23(30)24(31)16-20)32(13-6-14-36-2)29(35)28(25)34/h3-5,7-12,15-16,26,33H,6,13-14,17H2,1-2H3/b27-25+/t26-/m1/s1
InChIKeyDEQWBZCLQHZEIN-CJJGVWJISA-N
MW540.44 g/mol
LogP6.34
Rot. Bonds9

About (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98387029) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID98387029
Molecular FormulaC29H27Cl2NO5
Molecular Weight540.44 g/mol
Exact Mass539.13
IUPAC Name(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H27Cl2NO5/c1-18-15-21(37-17-19-7-4-3-5-8-19)10-11-22(18)27(33)25-26(20-9-12-23(30)24(31)16-20)32(13-6-14-36-2)29(35)28(25)34/h3-5,7-12,15-16,26,33H,6,13-14,17H2,1-2H3/b27-25+/t26-/m1/s1
InChIKeyDEQWBZCLQHZEIN-CJJGVWJISA-N
XLogP6.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98323315
(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6245775
(4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98324085
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41043262
(4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98387200
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98316310
(4E,5R)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98318487
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40995226
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6013170
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6191366
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98344488
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98319236

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98387029) is (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is DEQWBZCLQHZEIN-CJJGVWJISA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-18-15-21(37-17-19-7-4-3-5-8-19)10-11-22(18)27(33)25-26(20-9-12-23(30)24(31)16-20)32(13-6-14-36-2)29(35)28(25)34/h3-5,7-12,15-16,26,33H,6,13-14,17H2,1-2H3/b27-25+/t26-/m1/s1.
What are the key properties of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 540.44 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98387029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).