2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid

C23H18N2O8 — CID 6281618

IUPAC2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCC(=O)O)ccc4ccccc34)C2=O)o1
InChIInChI=1S/C23H18N2O8/c1-31-22(29)19-9-7-14(33-19)11-25-21(28)17(24-23(25)30)10-16-15-5-3-2-4-13(15)6-8-18(16)32-12-20(26)27/h2-10H,11-12H2,1H3,(H,24,30)(H,26,27)/b17-10-
InChIKeySZTGAIWXGGKUMV-YVLHZVERSA-N
MW450.40 g/mol
LogP2.78
Rot. Bonds7

About 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid

2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid (PubChem CID 6281618) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
PubChem CID6281618
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCC(=O)O)ccc4ccccc34)C2=O)o1
InChIInChI=1S/C23H18N2O8/c1-31-22(29)19-9-7-14(33-19)11-25-21(28)17(24-23(25)30)10-16-15-5-3-2-4-13(15)6-8-18(16)32-12-20(26)27/h2-10H,11-12H2,1H3,(H,24,30)(H,26,27)/b17-10-
InChIKeySZTGAIWXGGKUMV-YVLHZVERSA-N
XLogP2.78
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(4Z)-4-[(2-methoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6278722
2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid
CID 4008482
methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4004997
methyl 5-[[4-[[2-[(3-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4241487
2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 3599062
methyl 5-[[(4Z)-4-[(1-ethylpyrrol-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6160275
methyl 5-[[(4Z)-4-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549546
methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3539229
methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6249787
methyl 5-[[(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405924
2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid
CID 4303254
methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404499

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid (CID 6281618) is 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCC(=O)O)ccc4ccccc34)C2=O)o1.
What is the InChIKey of 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid?
The InChIKey is SZTGAIWXGGKUMV-YVLHZVERSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-31-22(29)19-9-7-14(33-19)11-25-21(28)17(24-23(25)30)10-16-15-5-3-2-4-13(15)6-8-18(16)32-12-20(26)27/h2-10H,11-12H2,1H3,(H,24,30)(H,26,27)/b17-10-.
What are the key properties of 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid?
2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 450.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 6281618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).