tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C27H33NO5 — CID 143084082

IUPACtert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc(C)c1N=O
InChIInChI=1S/C27H33NO5/c1-16-14-21(15-17(2)23(16)28-31)22(29)11-10-20-12-18(3)24(19(4)13-20)32-27(8,9)25(30)33-26(5,6)7/h10-15H,1-9H3/b11-10+
InChIKeyWMFXQVDUULHXTM-ZHACJKMWSA-N
MW451.56 g/mol
LogP6.71
Rot. Bonds7

About tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 143084082) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID143084082
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Nametert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc(C)c1N=O
InChIInChI=1S/C27H33NO5/c1-16-14-21(15-17(2)23(16)28-31)22(29)11-10-20-12-18(3)24(19(4)13-20)32-27(8,9)25(30)33-26(5,6)7/h10-15H,1-9H3/b11-10+
InChIKeyWMFXQVDUULHXTM-ZHACJKMWSA-N
XLogP6.71
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 67216982
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 158540628
tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 155659833
2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 161301282
tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 91141712
2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11295414
tert-butyl 2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoate
CID 145439931
2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 137470407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 143084082) is tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is Cc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc(C)c1N=O.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is WMFXQVDUULHXTM-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H33NO5/c1-16-14-21(15-17(2)23(16)28-31)22(29)11-10-20-12-18(3)24(19(4)13-20)32-27(8,9)25(30)33-26(5,6)7/h10-15H,1-9H3/b11-10+.
What are the key properties of tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 451.56 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 143084082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).