[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C20H22FNO4 — CID 8702354

IUPAC[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C20H22FNO4/c1-3-4-5-14-6-9-16(10-7-14)22-19(23)13-26-20(24)15-8-11-18(25-2)17(21)12-15/h6-12H,3-5,13H2,1-2H3,(H,22,23)
InChIKeyDZLLIUOQLXTOOE-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.97
Rot. Bonds8

About [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 8702354) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID8702354
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C20H22FNO4/c1-3-4-5-14-6-9-16(10-7-14)22-19(23)13-26-20(24)15-8-11-18(25-2)17(21)12-15/h6-12H,3-5,13H2,1-2H3,(H,22,23)
InChIKeyDZLLIUOQLXTOOE-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
(4-butylphenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63492657
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 8702354) is [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is CCCCc1ccc(NC(=O)COC(=O)c2ccc(OC)c(F)c2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is DZLLIUOQLXTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-3-4-5-14-6-9-16(10-7-14)22-19(23)13-26-20(24)15-8-11-18(25-2)17(21)12-15/h6-12H,3-5,13H2,1-2H3,(H,22,23).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 359.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8702354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).