phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

C24H20BrNO6 — CID 2369072

IUPACphenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO6/c1-30-22-13-17(24(29)32-14-20(27)16-5-3-2-4-6-16)7-12-21(22)31-15-23(28)26-19-10-8-18(25)9-11-19/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyMUKPGWMIHQJPAE-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.51
Rot. Bonds9

About phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 2369072) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namephenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID2369072
Molecular FormulaC24H20BrNO6
Molecular Weight498.33 g/mol
Exact Mass497.05
IUPAC Namephenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO6/c1-30-22-13-17(24(29)32-14-20(27)16-5-3-2-4-6-16)7-12-21(22)31-15-23(28)26-19-10-8-18(25)9-11-19/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyMUKPGWMIHQJPAE-UHFFFAOYSA-N
XLogP4.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
(2-naphthalen-2-yl-2-oxoethyl) 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 16534890
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308624
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55539997
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 2369072) is phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is MUKPGWMIHQJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO6/c1-30-22-13-17(24(29)32-14-20(27)16-5-3-2-4-6-16)7-12-21(22)31-15-23(28)26-19-10-8-18(25)9-11-19/h2-13H,14-15H2,1H3,(H,26,28).
What are the key properties of phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 498.33 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 2369072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).