[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

C18H14ClF2NO5 — CID 43051005

IUPAC[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1ccccc1OC(F)F
InChIInChI=1S/C18H14ClF2NO5/c19-12-5-6-13-15(9-12)27-18(24)22(13)8-7-16(23)25-10-11-3-1-2-4-14(11)26-17(20)21/h1-6,9,17H,7-8,10H2
InChIKeyXSTMYDXXXYHQPL-UHFFFAOYSA-N
MW397.76 g/mol
LogP3.98
Rot. Bonds7

About [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 43051005) has the molecular formula C18H14ClF2NO5 and a molecular weight of 397.76 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID43051005
Molecular FormulaC18H14ClF2NO5
Molecular Weight397.76 g/mol
Exact Mass397.05
IUPAC Name[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1ccccc1OC(F)F
InChIInChI=1S/C18H14ClF2NO5/c19-12-5-6-13-15(9-12)27-18(24)22(13)8-7-16(23)25-10-11-3-1-2-4-14(11)26-17(20)21/h1-6,9,17H,7-8,10H2
InChIKeyXSTMYDXXXYHQPL-UHFFFAOYSA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18208366
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18207225
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379074
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46803020
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
(3-hydroxyphenyl)methyl 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 121403491
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24522509
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 43051005) is [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1ccccc1OC(F)F.
What is the InChIKey of [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is XSTMYDXXXYHQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO5/c19-12-5-6-13-15(9-12)27-18(24)22(13)8-7-16(23)25-10-11-3-1-2-4-14(11)26-17(20)21/h1-6,9,17H,7-8,10H2.
What are the key properties of [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 397.76 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 43051005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).