propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H26ClNO8 — CID 108708710

IUPACpropyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H26ClNO8/c1-4-13-39-29(36)17-5-9-18(10-6-17)31-25(16-7-11-19(32)12-8-16)24(27(34)28(31)35)26(33)20-14-23(38-3)21(30)15-22(20)37-2/h5-12,14-15,25,32-33H,4,13H2,1-3H3/b26-24+
InChIKeyNWCQOUSIKYSGGQ-SHHOIMCASA-N
MW551.98 g/mol
LogP5.26
Rot. Bonds8

About propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708710) has the molecular formula C29H26ClNO8 and a molecular weight of 551.98 g/mol. Its IUPAC name is propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108708710
Molecular FormulaC29H26ClNO8
Molecular Weight551.98 g/mol
Exact Mass551.13
IUPAC Namepropyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H26ClNO8/c1-4-13-39-29(36)17-5-9-18(10-6-17)31-25(16-7-11-19(32)12-8-16)24(27(34)28(31)35)26(33)20-14-23(38-3)21(30)15-22(20)37-2/h5-12,14-15,25,32-33H,4,13H2,1-3H3/b26-24+
InChIKeyNWCQOUSIKYSGGQ-SHHOIMCASA-N
XLogP5.26
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

propyl 3-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678168
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616703
propyl 3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714003
(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708797
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668864
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682842
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617835
propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708701
ethyl 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697519
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642395
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668997
2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718352

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708710) is propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NWCQOUSIKYSGGQ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO8/c1-4-13-39-29(36)17-5-9-18(10-6-17)31-25(16-7-11-19(32)12-8-16)24(27(34)28(31)35)26(33)20-14-23(38-3)21(30)15-22(20)37-2/h5-12,14-15,25,32-33H,4,13H2,1-3H3/b26-24+.
What are the key properties of propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 551.98 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).