3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid

C14H15ClN2O2 — CID 114020606

IUPAC3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid
SMILESCCCn1ccnc1Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C14H15ClN2O2/c1-2-4-17-5-3-16-13(17)8-10-6-11(14(18)19)9-12(15)7-10/h3,5-7,9H,2,4,8H2,1H3,(H,18,19)
InChIKeyNRLXDWBDGNVSMM-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.24
Rot. Bonds5

About 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid

3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid (PubChem CID 114020606) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid
PubChem CID114020606
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid
SMILESCCCn1ccnc1Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C14H15ClN2O2/c1-2-4-17-5-3-16-13(17)8-10-6-11(14(18)19)9-12(15)7-10/h3,5-7,9H,2,4,8H2,1H3,(H,18,19)
InChIKeyNRLXDWBDGNVSMM-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid
CID 79738987
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210
2-[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]acetamide
CID 82558466
methyl 2-[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]acetate
CID 82561099
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
3-methyl-5-[(1-propylimidazol-2-yl)methyl]pyridin-2-amine
CID 83170955
1-(4-bromo-3-chlorophenyl)-2-(1-propylimidazol-2-yl)ethanone
CID 115784801
2-[(1-propylimidazol-2-yl)methyl]pentanoic acid
CID 83043652
3-chloro-5-(1-methylimidazol-2-yl)benzoic acid
CID 107957248
4-chloro-2-propyl-6-[(1-propylimidazol-2-yl)methyl]pyrimidine
CID 80945789
N-[[5-chloro-2-[(1-propylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79739256

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid?
The IUPAC name of 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid (CID 114020606) is 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid is CCCn1ccnc1Cc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid?
The InChIKey is NRLXDWBDGNVSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-4-17-5-3-16-13(17)8-10-6-11(14(18)19)9-12(15)7-10/h3,5-7,9H,2,4,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid?
3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid has a molecular weight of 278.74 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 114020606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).