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

C24H20N2O8 — CID 4008482

IUPAC2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3c(OC(C)C(=O)O)ccc4ccccc34)C2=O)o1
InChIInChI=1S/C24H20N2O8/c1-13(22(28)29)33-19-9-7-14-5-3-4-6-16(14)17(19)11-18-21(27)26(24(31)25-18)12-15-8-10-20(34-15)23(30)32-2/h3-11,13H,12H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyBNDIEKGETYMBFF-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.16
Rot. Bonds7

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

2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid (PubChem CID 4008482) has the molecular formula C24H20N2O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid
PubChem CID4008482
Molecular FormulaC24H20N2O8
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Name2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3c(OC(C)C(=O)O)ccc4ccccc34)C2=O)o1
InChIInChI=1S/C24H20N2O8/c1-13(22(28)29)33-19-9-7-14-5-3-4-6-16(14)17(19)11-18-21(27)26(24(31)25-18)12-15-8-10-20(34-15)23(30)32-2/h3-11,13H,12H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyBNDIEKGETYMBFF-UHFFFAOYSA-N
XLogP3.16
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.16
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-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 6281618
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-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 4534007
(2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 126403585
methyl 5-[[(4Z)-4-[(1-ethylpyrrol-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6160275
methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4317774
methyl 5-[[(4Z)-4-[[5-chloro-2-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124552406
methyl 5-[[(4Z)-4-[[3-iodo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404222
methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4046421
methyl 5-[[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549396

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid?
The IUPAC name of 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid (CID 4008482) is 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid.
What is the SMILES notation for 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid?
The canonical SMILES for 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid is COC(=O)c1ccc(CN2C(=O)NC(=Cc3c(OC(C)C(=O)O)ccc4ccccc34)C2=O)o1.
What is the InChIKey of 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid?
The InChIKey is BNDIEKGETYMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8/c1-13(22(28)29)33-19-9-7-14-5-3-4-6-16(14)17(19)11-18-21(27)26(24(31)25-18)12-15-8-10-20(34-15)23(30)32-2/h3-11,13H,12H2,1-2H3,(H,25,31)(H,28,29).
What are the key properties of 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid?
2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid has a molecular weight of 464.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid is sourced from PubChem (CID 4008482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).