(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C19H22ClNO5 — CID 9059990

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(C)on2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C19H22ClNO5/c1-12(2)10-25-19-16(20)8-14(9-17(19)23-4)5-6-18(22)24-11-15-7-13(3)26-21-15/h5-9,12H,10-11H2,1-4H3/b6-5+
InChIKeyDTJCKHIBKCEINK-AATRIKPKSA-N
MW379.84 g/mol
LogP4.44
Rot. Bonds8

About (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 9059990) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID9059990
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(C)on2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C19H22ClNO5/c1-12(2)10-25-19-16(20)8-14(9-17(19)23-4)5-6-18(22)24-11-15-7-13(3)26-21-15/h5-9,12H,10-11H2,1-4H3/b6-5+
InChIKeyDTJCKHIBKCEINK-AATRIKPKSA-N
XLogP4.44
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665539
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8939747
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8564710
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847960
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847924
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8942077
4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8956454

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 9059990) is (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cc(C)on2)cc(Cl)c1OCC(C)C.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is DTJCKHIBKCEINK-AATRIKPKSA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-12(2)10-25-19-16(20)8-14(9-17(19)23-4)5-6-18(22)24-11-15-7-13(3)26-21-15/h5-9,12H,10-11H2,1-4H3/b6-5+.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 379.84 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 9059990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).