3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one

C20H19NO6 — CID 54088296

IUPAC3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C20H19NO6/c1-21-14-7-6-13(11-16(14)27-20(21)23)15(22)8-5-12-9-17(24-2)19(26-4)18(10-12)25-3/h5-11H,1-4H3
InChIKeyMSAXBCRZYRPUDW-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.05
Rot. Bonds6

About 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one

3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one (PubChem CID 54088296) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
PubChem CID54088296
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C20H19NO6/c1-21-14-7-6-13(11-16(14)27-20(21)23)15(22)8-5-12-9-17(24-2)19(26-4)18(10-12)25-3/h5-11H,1-4H3
InChIKeyMSAXBCRZYRPUDW-UHFFFAOYSA-N
XLogP3.05
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
3-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazol-2-one
CID 134142820
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 54041387
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24744903
6-hydroxy-1,3-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione
CID 139088331
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one (CID 54088296) is 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one is COc1cc(C=CC(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is MSAXBCRZYRPUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-21-14-7-6-13(11-16(14)27-20(21)23)15(22)8-5-12-9-17(24-2)19(26-4)18(10-12)25-3/h5-11H,1-4H3.
What are the key properties of 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one?
3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 369.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 54088296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).