methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate

C22H15BrCl2FNO4 — CID 139978144

IUPACmethyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(Oc2ccc(NC(=O)c3ccc(F)cc3)c(Br)c2)c(Cl)c1
InChIInChI=1S/C22H15BrCl2FNO4/c1-30-20(28)10-12-8-17(24)21(18(25)9-12)31-15-6-7-19(16(23)11-15)27-22(29)13-2-4-14(26)5-3-13/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyAXUVREBPSXQHPC-UHFFFAOYSA-N
MW527.17 g/mol
LogP6.66
Rot. Bonds6

About methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate

methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate (PubChem CID 139978144) has the molecular formula C22H15BrCl2FNO4 and a molecular weight of 527.17 g/mol. Its IUPAC name is methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate
PubChem CID139978144
Molecular FormulaC22H15BrCl2FNO4
Molecular Weight527.17 g/mol
Exact Mass524.95
IUPAC Namemethyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(Oc2ccc(NC(=O)c3ccc(F)cc3)c(Br)c2)c(Cl)c1
InChIInChI=1S/C22H15BrCl2FNO4/c1-30-20(28)10-12-8-17(24)21(18(25)9-12)31-15-6-7-19(16(23)11-15)27-22(29)13-2-4-14(26)5-3-13/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyAXUVREBPSXQHPC-UHFFFAOYSA-N
XLogP6.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.17
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate?
The IUPAC name of methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate (CID 139978144) is methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate is COC(=O)Cc1cc(Cl)c(Oc2ccc(NC(=O)c3ccc(F)cc3)c(Br)c2)c(Cl)c1.
What is the InChIKey of methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate?
The InChIKey is AXUVREBPSXQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2FNO4/c1-30-20(28)10-12-8-17(24)21(18(25)9-12)31-15-6-7-19(16(23)11-15)27-22(29)13-2-4-14(26)5-3-13/h2-9,11H,10H2,1H3,(H,27,29).
What are the key properties of methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate?
methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate has a molecular weight of 527.17 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate is sourced from PubChem (CID 139978144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).