2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C26H27NO6 — CID 142599782

IUPAC2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c(OC)nc2c1
InChIInChI=1S/C26H27NO6/c1-15-11-17(12-16(2)23(15)33-26(3,4)25(29)30)7-10-22(28)20-13-18-8-9-19(31-5)14-21(18)27-24(20)32-6/h7-14H,1-6H3,(H,29,30)/b10-7+
InChIKeyMBYJQOCBWHXGFD-JXMROGBWSA-N
MW449.50 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 142599782) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID142599782
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c(OC)nc2c1
InChIInChI=1S/C26H27NO6/c1-15-11-17(12-16(2)23(15)33-26(3,4)25(29)30)7-10-22(28)20-13-18-8-9-19(31-5)14-21(18)27-24(20)32-6/h7-14H,1-6H3,(H,29,30)/b10-7+
InChIKeyMBYJQOCBWHXGFD-JXMROGBWSA-N
XLogP5.01
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.01
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

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-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280
2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607195
2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562705
(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 155174242
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607240
2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599789
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
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607234
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
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 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 142599782) is 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is COc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c(OC)nc2c1.
What is the InChIKey of 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is MBYJQOCBWHXGFD-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27NO6/c1-15-11-17(12-16(2)23(15)33-26(3,4)25(29)30)7-10-22(28)20-13-18-8-9-19(31-5)14-21(18)27-24(20)32-6/h7-14H,1-6H3,(H,29,30)/b10-7+.
What are the key properties of 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 449.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142599782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).