2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C22H23NO6 — CID 54041387

IUPAC2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)OC(C)(C)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-22(2)21(25)23-15-8-7-14(12-17(15)29-22)16(24)9-6-13-10-18(26-3)20(28-5)19(11-13)27-4/h6-12H,1-5H3,(H,23,25)
InChIKeyLMOZCVYUGYCLJR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.72
Rot. Bonds6

About 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 54041387) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID54041387
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)OC(C)(C)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-22(2)21(25)23-15-8-7-14(12-17(15)29-22)16(24)9-6-13-10-18(26-3)20(28-5)19(11-13)27-4/h6-12H,1-5H3,(H,23,25)
InChIKeyLMOZCVYUGYCLJR-UHFFFAOYSA-N
XLogP3.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
CID 54088296
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 57399694
(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-naphthalen-2-ylprop-2-en-1-one
CID 5042284
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 54041387) is 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is COc1cc(C=CC(=O)c2ccc3c(c2)OC(C)(C)C(=O)N3)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LMOZCVYUGYCLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-22(2)21(25)23-15-8-7-14(12-17(15)29-22)16(24)9-6-13-10-18(26-3)20(28-5)19(11-13)27-4/h6-12H,1-5H3,(H,23,25).
What are the key properties of 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 397.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 54041387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).