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

C19H15BrN2O8 — CID 3599062

IUPAC2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(Br)ccc3OCC(=O)O)C2=O)o1
InChIInChI=1S/C19H15BrN2O8/c1-28-18(26)15-5-3-12(30-15)8-22-17(25)13(21-19(22)27)7-10-6-11(20)2-4-14(10)29-9-16(23)24/h2-7H,8-9H2,1H3,(H,21,27)(H,23,24)
InChIKeySMHLTNZIRFQDFF-UHFFFAOYSA-N
MW479.24 g/mol
LogP2.38
Rot. Bonds7

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

2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 3599062) has the molecular formula C19H15BrN2O8 and a molecular weight of 479.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID3599062
Molecular FormulaC19H15BrN2O8
Molecular Weight479.24 g/mol
Exact Mass478.00
IUPAC Name2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(Br)ccc3OCC(=O)O)C2=O)o1
InChIInChI=1S/C19H15BrN2O8/c1-28-18(26)15-5-3-12(30-15)8-22-17(25)13(21-19(22)27)7-10-6-11(20)2-4-14(10)29-9-16(23)24/h2-7H,8-9H2,1H3,(H,21,27)(H,23,24)
InChIKeySMHLTNZIRFQDFF-UHFFFAOYSA-N
XLogP2.38
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.24
LogP ≤ 52.38
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-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6249787
methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402544
methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126414777
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484
methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3720265
methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126415048
2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 6184632
methyl 5-[[(4Z)-4-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549546
(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
2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 6281618
methyl 5-[[(4E)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404323
methyl 5-[[(4Z)-4-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404601

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 3599062) is 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(Br)ccc3OCC(=O)O)C2=O)o1.
What is the InChIKey of 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is SMHLTNZIRFQDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O8/c1-28-18(26)15-5-3-12(30-15)8-22-17(25)13(21-19(22)27)7-10-6-11(20)2-4-14(10)29-9-16(23)24/h2-7H,8-9H2,1H3,(H,21,27)(H,23,24).
What are the key properties of 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 479.24 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3599062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).