methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate

C17H19ClN2O3 — CID 19919877

IUPACmethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C17H19ClN2O3/c1-3-4-5-16-19-9-14(11-21)20(16)10-13-7-6-12(8-15(13)18)17(22)23-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyNDPDNAZFNIWGGD-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.53
Rot. Bonds7

About methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate

methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate (PubChem CID 19919877) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
PubChem CID19919877
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Namemethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C17H19ClN2O3/c1-3-4-5-16-19-9-14(11-21)20(16)10-13-7-6-12(8-15(13)18)17(22)23-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyNDPDNAZFNIWGGD-UHFFFAOYSA-N
XLogP3.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19936789
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
CID 67787053
2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
CID 139628222
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde
CID 143948337
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19919840
methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19086238
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698
methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
CID 10341627
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate (CID 19919877) is methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate is CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
The InChIKey is NDPDNAZFNIWGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-3-4-5-16-19-9-14(11-21)20(16)10-13-7-6-12(8-15(13)18)17(22)23-2/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate has a molecular weight of 334.80 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate is sourced from PubChem (CID 19919877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).