prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate

C18H15NO4 — CID 91681366

IUPACprop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2oc(-c3cccc(OC)c3)nc2c1
InChIInChI=1S/C18H15NO4/c1-3-9-22-18(20)13-7-8-16-15(11-13)19-17(23-16)12-5-4-6-14(10-12)21-2/h3-8,10-11H,1,9H2,2H3
InChIKeyBVJGOULYKCQUKA-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.85
Rot. Bonds5

About prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate

prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 91681366) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID91681366
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Nameprop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2oc(-c3cccc(OC)c3)nc2c1
InChIInChI=1S/C18H15NO4/c1-3-9-22-18(20)13-7-8-16-15(11-13)19-17(23-16)12-5-4-6-14(10-12)21-2/h3-8,10-11H,1,9H2,2H3
InChIKeyBVJGOULYKCQUKA-UHFFFAOYSA-N
XLogP3.85
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxybenzamide
CID 1364095
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
4-butan-2-yloxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092655
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 4665629
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-phenylfuran-2-carboxamide
CID 17092650
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 1344727

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate (CID 91681366) is prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate is C=CCOC(=O)c1ccc2oc(-c3cccc(OC)c3)nc2c1.
What is the InChIKey of prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is BVJGOULYKCQUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-3-9-22-18(20)13-7-8-16-15(11-13)19-17(23-16)12-5-4-6-14(10-12)21-2/h3-8,10-11H,1,9H2,2H3.
What are the key properties of prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate?
prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 91681366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).