1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C22H22F2N2O4 — CID 55369618

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OC(C)c2nc3ccccc3n2C(F)F)c(OC)c1
InChIInChI=1S/C22H22F2N2O4/c1-4-7-15-10-11-18(19(12-15)28-3)29-13-20(27)30-14(2)21-25-16-8-5-6-9-17(16)26(21)22(23)24/h4-12,14,22H,13H2,1-3H3/b7-4+
InChIKeyUCOYCRYIKWRZKD-QPJJXVBHSA-N
MW416.42 g/mol
LogP5.16
Rot. Bonds8

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 55369618) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID55369618
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OC(C)c2nc3ccccc3n2C(F)F)c(OC)c1
InChIInChI=1S/C22H22F2N2O4/c1-4-7-15-10-11-18(19(12-15)28-3)29-13-20(27)30-14(2)21-25-16-8-5-6-9-17(16)26(21)22(23)24/h4-12,14,22H,13H2,1-3H3/b7-4+
InChIKeyUCOYCRYIKWRZKD-QPJJXVBHSA-N
XLogP5.16
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 55369618) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OC(C)c2nc3ccccc3n2C(F)F)c(OC)c1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is UCOYCRYIKWRZKD-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-4-7-15-10-11-18(19(12-15)28-3)29-13-20(27)30-14(2)21-25-16-8-5-6-9-17(16)26(21)22(23)24/h4-12,14,22H,13H2,1-3H3/b7-4+.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 416.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 55369618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).