(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate

C18H22F2O5 — CID 59790802

IUPAC(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(OCOCC3CO3)CC2)c(F)c1F
InChIInChI=1S/C18H22F2O5/c1-11-2-7-15(17(20)16(11)19)25-18(21)12-3-5-13(6-4-12)24-10-22-8-14-9-23-14/h2,7,12-14H,3-6,8-10H2,1H3
InChIKeyZOEADQHPWNRFSD-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.13
Rot. Bonds7

About (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate

(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (PubChem CID 59790802) has the molecular formula C18H22F2O5 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
PubChem CID59790802
Molecular FormulaC18H22F2O5
Molecular Weight356.37 g/mol
Exact Mass356.14
IUPAC Name(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(OCOCC3CO3)CC2)c(F)c1F
InChIInChI=1S/C18H22F2O5/c1-11-2-7-15(17(20)16(11)19)25-18(21)12-3-5-13(6-4-12)24-10-22-8-14-9-23-14/h2,7,12-14H,3-6,8-10H2,1H3
InChIKeyZOEADQHPWNRFSD-UHFFFAOYSA-N
XLogP3.13
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (CID 59790802) is (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is Cc1ccc(OC(=O)C2CCC(OCOCC3CO3)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The InChIKey is ZOEADQHPWNRFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O5/c1-11-2-7-15(17(20)16(11)19)25-18(21)12-3-5-13(6-4-12)24-10-22-8-14-9-23-14/h2,7,12-14H,3-6,8-10H2,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59790802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).