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

C19H17NO5 — CID 110494476

IUPAC(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3nc(C)oc3c2)cc1OC
InChIInChI=1S/C19H17NO5/c1-12-20-15-7-6-14(11-17(15)24-12)25-19(21)9-5-13-4-8-16(22-2)18(10-13)23-3/h4-11H,1-3H3/b9-5+
InChIKeyGORBLIIWINNAOP-WEVVVXLNSA-N
MW339.35 g/mol
LogP3.77
Rot. Bonds5

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

(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 110494476) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID110494476
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3nc(C)oc3c2)cc1OC
InChIInChI=1S/C19H17NO5/c1-12-20-15-7-6-14(11-17(15)24-12)25-19(21)9-5-13-4-8-16(22-2)18(10-13)23-3/h4-11H,1-3H3/b9-5+
InChIKeyGORBLIIWINNAOP-WEVVVXLNSA-N
XLogP3.77
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
CID 110494414
(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
3-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 169481951
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19186326
(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3307502

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 110494476) is (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc3nc(C)oc3c2)cc1OC.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GORBLIIWINNAOP-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12-20-15-7-6-14(11-17(15)24-12)25-19(21)9-5-13-4-8-16(22-2)18(10-13)23-3/h4-11H,1-3H3/b9-5+.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 110494476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).