[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate

C23H26ClNO6 — CID 42487122

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C23H26ClNO6/c1-14(2)9-10-30-22-19(24)11-17(12-21(22)29-4)23(28)31-13-20(27)16-5-7-18(8-6-16)25-15(3)26/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,25,26)
InChIKeyPRTUOZXMJQBGFZ-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.77
Rot. Bonds10

About [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate

[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 42487122) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID42487122
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C23H26ClNO6/c1-14(2)9-10-30-22-19(24)11-17(12-21(22)29-4)23(28)31-13-20(27)16-5-7-18(8-6-16)25-15(3)26/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,25,26)
InChIKeyPRTUOZXMJQBGFZ-UHFFFAOYSA-N
XLogP4.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125757
[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
CID 55521138
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 55311600
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684085

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate (CID 42487122) is [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is PRTUOZXMJQBGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-14(2)9-10-30-22-19(24)11-17(12-21(22)29-4)23(28)31-13-20(27)16-5-7-18(8-6-16)25-15(3)26/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,25,26).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate?
[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 447.92 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 42487122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).