3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate

C14H13ClF2N2O3 — CID 151440125

IUPAC3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate
SMILESO=C(OCCCOc1ccc(Cl)cc1)c1cnc(C(F)F)[nH]1
InChIInChI=1S/C14H13ClF2N2O3/c15-9-2-4-10(5-3-9)21-6-1-7-22-14(20)11-8-18-13(19-11)12(16)17/h2-5,8,12H,1,6-7H2,(H,18,19)
InChIKeyPEINIBPPJCBDBK-UHFFFAOYSA-N
MW330.72 g/mol
LogP3.63
Rot. Bonds7

About 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate

3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate (PubChem CID 151440125) has the molecular formula C14H13ClF2N2O3 and a molecular weight of 330.72 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate
PubChem CID151440125
Molecular FormulaC14H13ClF2N2O3
Molecular Weight330.72 g/mol
Exact Mass330.06
IUPAC Name3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate
SMILESO=C(OCCCOc1ccc(Cl)cc1)c1cnc(C(F)F)[nH]1
InChIInChI=1S/C14H13ClF2N2O3/c15-9-2-4-10(5-3-9)21-6-1-7-22-14(20)11-8-18-13(19-11)12(16)17/h2-5,8,12H,1,6-7H2,(H,18,19)
InChIKeyPEINIBPPJCBDBK-UHFFFAOYSA-N
XLogP3.63
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 1H-pyrazole-5-carboxylate
CID 46459521
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
CID 3054630
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
5-[3-(4-chlorophenoxy)propoxy]pyridine-3-carboxylic acid
CID 63852389
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate?
The IUPAC name of 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate (CID 151440125) is 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate is O=C(OCCCOc1ccc(Cl)cc1)c1cnc(C(F)F)[nH]1.
What is the InChIKey of 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate?
The InChIKey is PEINIBPPJCBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O3/c15-9-2-4-10(5-3-9)21-6-1-7-22-14(20)11-8-18-13(19-11)12(16)17/h2-5,8,12H,1,6-7H2,(H,18,19).
What are the key properties of 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate?
3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate has a molecular weight of 330.72 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)propyl 2-(difluoromethyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 151440125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).