methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate

C20H23NO4 — CID 7764225

IUPACmethyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
SMILESCCCCc1ccc(NC(=O)COc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-3-4-7-15-10-12-16(13-11-15)21-19(22)14-25-18-9-6-5-8-17(18)20(23)24-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,21,22)
InChIKeyZGBSHVLSISYIGJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.83
Rot. Bonds8

About methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate

methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate (PubChem CID 7764225) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
PubChem CID7764225
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
SMILESCCCCc1ccc(NC(=O)COc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-3-4-7-15-10-12-16(13-11-15)21-19(22)14-25-18-9-6-5-8-17(18)20(23)24-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,21,22)
InChIKeyZGBSHVLSISYIGJ-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 8969854
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2116755
methyl 2-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7764243
methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 42964430
N-(4-butylphenyl)-2-(2-methoxyphenyl)acetamide
CID 3375192
N-(4-butylphenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 19167555
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575
[2-(4-butylanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 71820795
N-(4-butylphenyl)-2-(2-formyl-6-methoxyphenoxy)acetamide
CID 28913417
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
methyl 2-[2-(4-ethylanilino)-2-oxoethoxy]-4-methoxybenzoate
CID 7704975
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate (CID 7764225) is methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate is CCCCc1ccc(NC(=O)COc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate?
The InChIKey is ZGBSHVLSISYIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-4-7-15-10-12-16(13-11-15)21-19(22)14-25-18-9-6-5-8-17(18)20(23)24-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate?
methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7764225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).