2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid

C18H22ClNO4 — CID 171848717

IUPAC2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid
SMILESC#CC(=O)N(c1ccc(OC(C)C)c(Cl)c1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H22ClNO4/c1-7-15(21)20(16(17(22)23)18(4,5)6)12-8-9-14(13(19)10-12)24-11(2)3/h1,8-11,16H,2-6H3,(H,22,23)
InChIKeyVOBQACSBXDXNLZ-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.59
Rot. Bonds5

About 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid

2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid (PubChem CID 171848717) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid
PubChem CID171848717
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid
SMILESC#CC(=O)N(c1ccc(OC(C)C)c(Cl)c1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H22ClNO4/c1-7-15(21)20(16(17(22)23)18(4,5)6)12-8-9-14(13(19)10-12)24-11(2)3/h1,8-11,16H,2-6H3,(H,22,23)
InChIKeyVOBQACSBXDXNLZ-UHFFFAOYSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)-2-phenylpropanamide
CID 120588419
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047
2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 61455322
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid (CID 171848717) is 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid is C#CC(=O)N(c1ccc(OC(C)C)c(Cl)c1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid?
The InChIKey is VOBQACSBXDXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-7-15(21)20(16(17(22)23)18(4,5)6)12-8-9-14(13(19)10-12)24-11(2)3/h1,8-11,16H,2-6H3,(H,22,23).
What are the key properties of 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid?
2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid has a molecular weight of 351.83 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 171848717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).