prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate

C20H17NO6 — CID 91681380

IUPACprop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1
InChIInChI=1S/C20H17NO6/c1-5-8-26-20(22)12-6-7-15-14(9-12)21-19(27-15)13-10-16(23-2)18(25-4)17(11-13)24-3/h1,6-7,9-11H,8H2,2-4H3
InChIKeySNBQSABBMNIKPJ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.31
Rot. Bonds6

About prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate

prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 91681380) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID91681380
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Nameprop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1
InChIInChI=1S/C20H17NO6/c1-5-8-26-20(22)12-6-7-15-14(9-12)21-19(27-15)13-10-16(23-2)18(25-4)17(11-13)24-3/h1,6-7,9-11H,8H2,2-4H3
InChIKeySNBQSABBMNIKPJ-UHFFFAOYSA-N
XLogP3.31
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
CID 95909349
prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
CID 95909353
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-(4-chlorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17163347
N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 17163340
prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681366
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 17163361
2-(4-chlorophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17163407
2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17163406
(E)-3-(furan-2-yl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17163371
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate (CID 91681380) is prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate is C#CCOC(=O)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1.
What is the InChIKey of prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is SNBQSABBMNIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-5-8-26-20(22)12-6-7-15-14(9-12)21-19(27-15)13-10-16(23-2)18(25-4)17(11-13)24-3/h1,6-7,9-11H,8H2,2-4H3.
What are the key properties of prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate?
prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 91681380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).