2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

C20H18N2O8 — CID 4534007

IUPAC2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cccc(OC(C)C(=O)O)c3)C2=O)o1
InChIInChI=1S/C20H18N2O8/c1-11(18(24)25)29-13-5-3-4-12(8-13)9-15-17(23)22(20(27)21-15)10-14-6-7-16(30-14)19(26)28-2/h3-9,11H,10H2,1-2H3,(H,21,27)(H,24,25)
InChIKeyBKAMRSGTCNSRJP-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.01
Rot. Bonds7

About 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 4534007) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
PubChem CID4534007
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cccc(OC(C)C(=O)O)c3)C2=O)o1
InChIInChI=1S/C20H18N2O8/c1-11(18(24)25)29-13-5-3-4-12(8-13)9-15-17(23)22(20(27)21-15)10-14-6-7-16(30-14)19(26)28-2/h3-9,11H,10H2,1-2H3,(H,21,27)(H,24,25)
InChIKeyBKAMRSGTCNSRJP-UHFFFAOYSA-N
XLogP2.01
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.01
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-[[3-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553412
methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553657
4-[[3-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6180379
methyl 5-[[4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3552984
methyl 5-[[(4Z)-4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403964
2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid
CID 4008482
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-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
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
(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-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549396
methyl 5-[[(4Z)-4-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407836

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (CID 4534007) is 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cccc(OC(C)C(=O)O)c3)C2=O)o1.
What is the InChIKey of 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is BKAMRSGTCNSRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-11(18(24)25)29-13-5-3-4-12(8-13)9-15-17(23)22(20(27)21-15)10-14-6-7-16(30-14)19(26)28-2/h3-9,11H,10H2,1-2H3,(H,21,27)(H,24,25).
What are the key properties of 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 414.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 4534007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).