N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C29H29N3O4 — CID 108706466

IUPACN-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H29N3O4/c1-5-19-6-8-21(9-7-19)27(34)25-26(20-10-14-23(15-11-20)31(3)4)32(29(36)28(25)35)24-16-12-22(13-17-24)30-18(2)33/h6-17,26,34H,5H2,1-4H3,(H,30,33)/b27-25-
InChIKeyVESIMJDNWRQQDV-RFBIWTDZSA-N
MW483.57 g/mol
LogP4.90
Rot. Bonds6

About N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108706466) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108706466
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H29N3O4/c1-5-19-6-8-21(9-7-19)27(34)25-26(20-10-14-23(15-11-20)31(3)4)32(29(36)28(25)35)24-16-12-22(13-17-24)30-18(2)33/h6-17,26,34H,5H2,1-4H3,(H,30,33)/b27-25-
InChIKeyVESIMJDNWRQQDV-RFBIWTDZSA-N
XLogP4.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597830
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705684
N-[4-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683647
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706486
N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683795
N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706473
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710254
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
N-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683635
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581146
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108706466) is N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is VESIMJDNWRQQDV-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-5-19-6-8-21(9-7-19)27(34)25-26(20-10-14-23(15-11-20)31(3)4)32(29(36)28(25)35)24-16-12-22(13-17-24)30-18(2)33/h6-17,26,34H,5H2,1-4H3,(H,30,33)/b27-25-.
What are the key properties of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108706466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).