3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

C18H14Cl2N2O3 — CID 69355134

IUPAC3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(Cl)c(C=CC(=O)O)n1Cc1ccc(-c2ccco2)cc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-11-21-18(20)15(6-7-17(23)24)22(11)10-13-5-4-12(9-14(13)19)16-3-2-8-25-16/h2-9H,10H2,1H3,(H,23,24)
InChIKeyRYMFEZAOECOAII-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.90
Rot. Bonds5

About 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (PubChem CID 69355134) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
PubChem CID69355134
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(Cl)c(C=CC(=O)O)n1Cc1ccc(-c2ccco2)cc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-11-21-18(20)15(6-7-17(23)24)22(11)10-13-5-4-12(9-14(13)19)16-3-2-8-25-16/h2-9H,10H2,1H3,(H,23,24)
InChIKeyRYMFEZAOECOAII-UHFFFAOYSA-N
XLogP4.90
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 10250304
3-[4-[[2-Butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
CID 10407989
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid
CID 10453511
2-[4-(2-Butyl-4-chloro-5-hydroxymethyl-imidazol-1-ylmethyl)-phenyl]-furan-3-carboxylic acid
CID 15698116
2-[5-[[2-Butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid
CID 10000369
2-[5-[[2-Butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid
CID 10091697
3-[4-[[2-Butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
CID 10475420
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 166315187
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-yl)prop-2-enoic acid
CID 9908113
Methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate
CID 11741867
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid
CID 15229024

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (CID 69355134) is 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is Cc1nc(Cl)c(C=CC(=O)O)n1Cc1ccc(-c2ccco2)cc1Cl.
What is the InChIKey of 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The InChIKey is RYMFEZAOECOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-11-21-18(20)15(6-7-17(23)24)22(11)10-13-5-4-12(9-14(13)19)16-3-2-8-25-16/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid has a molecular weight of 377.23 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69355134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).