4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

C26H24N4O5 — CID 6520528

IUPAC4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIInChI=1S/C26H24N4O5/c1-15-4-8-20(9-5-15)27-23(31)14-29-24(32)22(28-26(29)35)13-19-12-16(2)30(17(19)3)21-10-6-18(7-11-21)25(33)34/h4-13H,14H2,1-3H3,(H,27,31)(H,28,35)(H,33,34)/b22-13+
InChIKeyIGBFDMWQCSCKOV-LPYMAVHISA-N
MW472.50 g/mol
LogP3.63
Rot. Bonds6

About 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 6520528) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID6520528
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIInChI=1S/C26H24N4O5/c1-15-4-8-20(9-5-15)27-23(31)14-29-24(32)22(28-26(29)35)13-19-12-16(2)30(17(19)3)21-10-6-18(7-11-21)25(33)34/h4-13H,14H2,1-3H3,(H,27,31)(H,28,35)(H,33,34)/b22-13+
InChIKeyIGBFDMWQCSCKOV-LPYMAVHISA-N
XLogP3.63
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 6520528) is 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is IGBFDMWQCSCKOV-LPYMAVHISA-N. The full InChI is InChI=1S/C26H24N4O5/c1-15-4-8-20(9-5-15)27-23(31)14-29-24(32)22(28-26(29)35)13-19-12-16(2)30(17(19)3)21-10-6-18(7-11-21)25(33)34/h4-13H,14H2,1-3H3,(H,27,31)(H,28,35)(H,33,34)/b22-13+.
What are the key properties of 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6520528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).