(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C17H8F5NO3 — CID 18275026

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H8F5NO3/c18-13-8(14(19)16(21)17(22)15(13)20)7-25-12(24)6-5-11-23-9-3-1-2-4-10(9)26-11/h1-6H,7H2/b6-5+
InChIKeyMRPJBZQNHGUWBG-AATRIKPKSA-N
MW369.25 g/mol
LogP4.28
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 18275026) has the molecular formula C17H8F5NO3 and a molecular weight of 369.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID18275026
Molecular FormulaC17H8F5NO3
Molecular Weight369.25 g/mol
Exact Mass369.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H8F5NO3/c18-13-8(14(19)16(21)17(22)15(13)20)7-25-12(24)6-5-11-23-9-3-1-2-4-10(9)26-11/h1-6H,7H2/b6-5+
InChIKeyMRPJBZQNHGUWBG-AATRIKPKSA-N
XLogP4.28
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 40764918
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16617376
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30128675
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9458255
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 18275026) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2o1)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is MRPJBZQNHGUWBG-AATRIKPKSA-N. The full InChI is InChI=1S/C17H8F5NO3/c18-13-8(14(19)16(21)17(22)15(13)20)7-25-12(24)6-5-11-23-9-3-1-2-4-10(9)26-11/h1-6H,7H2/b6-5+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 369.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 18275026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).