3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C23H18N2O5 — CID 126248233

IUPAC3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)c1
InChIInChI=1S/C23H18N2O5/c1-14-4-2-5-15(10-14)13-25-21(26)19(24-23(25)29)12-18-8-9-20(30-18)16-6-3-7-17(11-16)22(27)28/h2-12H,13H2,1H3,(H,24,29)(H,27,28)/b19-12-
InChIKeyUEORRCBCKVVCIO-UNOMPAQXSA-N
MW402.41 g/mol
LogP4.05
Rot. Bonds5

About 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126248233) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126248233
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)c1
InChIInChI=1S/C23H18N2O5/c1-14-4-2-5-15(10-14)13-25-21(26)19(24-23(25)29)12-18-8-9-20(30-18)16-6-3-7-17(11-16)22(27)28/h2-12H,13H2,1H3,(H,24,29)(H,27,28)/b19-12-
InChIKeyUEORRCBCKVVCIO-UNOMPAQXSA-N
XLogP4.05
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
(5Z)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126203245
2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3604096
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004
5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 3747724
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 5225466
3-benzyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 1209510
4-methyl-3-[5-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126111574
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 126248233) is 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1cccc(CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)c1.
What is the InChIKey of 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is UEORRCBCKVVCIO-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-14-4-2-5-15(10-14)13-25-21(26)19(24-23(25)29)12-18-8-9-20(30-18)16-6-3-7-17(11-16)22(27)28/h2-12H,13H2,1H3,(H,24,29)(H,27,28)/b19-12-.
What are the key properties of 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126248233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).