4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid

C25H29NO4 — CID 22566544

IUPAC4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid
SMILESC/C=C/COC(C)C1=CC(C)(C)N(C(=O)O)c2ccc(-c3ccccc3OC)cc21
InChIInChI=1S/C25H29NO4/c1-6-7-14-30-17(2)21-16-25(3,4)26(24(27)28)22-13-12-18(15-20(21)22)19-10-8-9-11-23(19)29-5/h6-13,15-17H,14H2,1-5H3,(H,27,28)/b7-6+
InChIKeyPUVHSLOYIYIXSY-VOTSOKGWSA-N
MW407.51 g/mol
LogP6.00
Rot. Bonds6

About 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid

4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid (PubChem CID 22566544) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid
PubChem CID22566544
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid
SMILESC/C=C/COC(C)C1=CC(C)(C)N(C(=O)O)c2ccc(-c3ccccc3OC)cc21
InChIInChI=1S/C25H29NO4/c1-6-7-14-30-17(2)21-16-25(3,4)26(24(27)28)22-13-12-18(15-20(21)22)19-10-8-9-11-23(19)29-5/h6-13,15-17H,14H2,1-5H3,(H,27,28)/b7-6+
InChIKeyPUVHSLOYIYIXSY-VOTSOKGWSA-N
XLogP6.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-but-2-enoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69153338
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carbaldehyde;2-methoxy-2-methylpropane
CID 142866255
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
2-(4-chlorophenyl)ethanol;4-[1-[2-(4-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69154032
(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
CID 22566514
1-[3-(2-methoxyphenyl)phenyl]-2-methylpropan-1-one
CID 82120149
6-(2-methoxyphenyl)-2,2-dimethyl-4-[phenyl(prop-2-enoxy)methyl]-1H-quinoline
CID 10001663
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
6-(2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxybut-3-enyl)-1H-quinoline
CID 10362131
ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
CID 69153236
3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid
CID 123592403

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid?
The IUPAC name of 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid (CID 22566544) is 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid?
The canonical SMILES for 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid is C/C=C/COC(C)C1=CC(C)(C)N(C(=O)O)c2ccc(-c3ccccc3OC)cc21.
What is the InChIKey of 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid?
The InChIKey is PUVHSLOYIYIXSY-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H29NO4/c1-6-7-14-30-17(2)21-16-25(3,4)26(24(27)28)22-13-12-18(15-20(21)22)19-10-8-9-11-23(19)29-5/h6-13,15-17H,14H2,1-5H3,(H,27,28)/b7-6+.
What are the key properties of 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid?
4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid is sourced from PubChem (CID 22566544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).