tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate

C27H30F3NO5 — CID 68583258

IUPACtert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCN1C(=O)C(C)(C)Oc2cc(C)c(-c3cc(C=CC(=O)OC(C)(C)C)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C27H30F3NO5/c1-8-31-20-15-18(16(2)13-22(20)34-26(6,7)24(31)33)19-14-17(9-11-21(19)35-27(28,29)30)10-12-23(32)36-25(3,4)5/h9-15H,8H2,1-7H3
InChIKeySXSNRWGVMFNZCE-UHFFFAOYSA-N
MW505.53 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate

tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 68583258) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID68583258
Molecular FormulaC27H30F3NO5
Molecular Weight505.53 g/mol
Exact Mass505.21
IUPAC Nametert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCN1C(=O)C(C)(C)Oc2cc(C)c(-c3cc(C=CC(=O)OC(C)(C)C)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C27H30F3NO5/c1-8-31-20-15-18(16(2)13-22(20)34-26(6,7)24(31)33)19-14-17(9-11-21(19)35-27(28,29)30)10-12-23(32)36-25(3,4)5/h9-15H,8H2,1-7H3
InChIKeySXSNRWGVMFNZCE-UHFFFAOYSA-N
XLogP6.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 68583120
ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 140935291
ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate
CID 68666786
butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one
CID 143435758
3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 68666060
S-[(Z)-1-[3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)-4-(trifluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
CID 143453838
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 159782039
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid
CID 89366919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 68583258) is tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate is CCN1C(=O)C(C)(C)Oc2cc(C)c(-c3cc(C=CC(=O)OC(C)(C)C)ccc3OC(F)(F)F)cc21.
What is the InChIKey of tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is SXSNRWGVMFNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-8-31-20-15-18(16(2)13-22(20)34-26(6,7)24(31)33)19-14-17(9-11-21(19)35-27(28,29)30)10-12-23(32)36-25(3,4)5/h9-15H,8H2,1-7H3.
What are the key properties of tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 505.53 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 68583258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).