1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C19H16ClNO5 — CID 9459221

IUPAC1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2nc3ccccc3o2)cc(Cl)c1OC
InChIInChI=1S/C19H16ClNO5/c1-23-16-10-12(9-13(20)19(16)24-2)7-8-18(22)25-11-17-21-14-5-3-4-6-15(14)26-17/h3-10H,11H2,1-2H3/b8-7+
InChIKeyMEMZWTUFMKVALP-BQYQJAHWSA-N
MW373.79 g/mol
LogP4.26
Rot. Bonds6

About 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 9459221) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID9459221
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2nc3ccccc3o2)cc(Cl)c1OC
InChIInChI=1S/C19H16ClNO5/c1-23-16-10-12(9-13(20)19(16)24-2)7-8-18(22)25-11-17-21-14-5-3-4-6-15(14)26-17/h3-10H,11H2,1-2H3/b8-7+
InChIKeyMEMZWTUFMKVALP-BQYQJAHWSA-N
XLogP4.26
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.26
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

1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 9485089
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9487790
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7757724
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 30608478
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070520
[2-(N-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492923

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 9459221) is 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2nc3ccccc3o2)cc(Cl)c1OC.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MEMZWTUFMKVALP-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-23-16-10-12(9-13(20)19(16)24-2)7-8-18(22)25-11-17-21-14-5-3-4-6-15(14)26-17/h3-10H,11H2,1-2H3/b8-7+.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 373.79 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9459221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).