methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate

C20H19NO4 — CID 90575124

IUPACmethyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2C)cc1
InChIInChI=1S/C20H19NO4/c1-15-7-3-4-8-18(15)25-14-6-5-13-21-19(22)16-9-11-17(12-10-16)20(23)24-2/h3-4,7-12H,13-14H2,1-2H3,(H,21,22)
InChIKeyUJGAVQNGQZOCNW-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate

methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate (PubChem CID 90575124) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
PubChem CID90575124
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2C)cc1
InChIInChI=1S/C20H19NO4/c1-15-7-3-4-8-18(15)25-14-6-5-13-21-19(22)16-9-11-17(12-10-16)20(23)24-2/h3-4,7-12H,13-14H2,1-2H3,(H,21,22)
InChIKeyUJGAVQNGQZOCNW-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
N-(4-naphthalen-1-yloxybut-2-ynyl)benzamide
CID 90578060
N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90575087
2-ethoxy-N-[4-(2-methylphenoxy)but-2-ynyl]acetamide
CID 90575160
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
CID 90575120
N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide
CID 90575079
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
CID 90575574
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate (CID 90575124) is methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2C)cc1.
What is the InChIKey of methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate?
The InChIKey is UJGAVQNGQZOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-15-7-3-4-8-18(15)25-14-6-5-13-21-19(22)16-9-11-17(12-10-16)20(23)24-2/h3-4,7-12H,13-14H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate?
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate is sourced from PubChem (CID 90575124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).