[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate

C22H18BrNO4 — CID 1193360

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C22H18BrNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26)
InChIKeyDUPDDAJFCAGAIG-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.99
Rot. Bonds6

About [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate

[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate (PubChem CID 1193360) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate
PubChem CID1193360
Molecular FormulaC22H18BrNO4
Molecular Weight440.29 g/mol
Exact Mass439.04
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C22H18BrNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26)
InChIKeyDUPDDAJFCAGAIG-UHFFFAOYSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7970486
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(2-prop-2-enylphenoxy)acetate
CID 1407145
3-[2-[4-[(4-methylphenyl)carbamoyl]phenoxy]ethoxy]benzoic acid
CID 22680537
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-bromophenoxy)acetate
CID 19180167
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
N-[3-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-methylbenzamide
CID 19644977
[4-(phenylcarbamoyl)phenyl]methyl 2-(3-methylphenoxy)acetate
CID 7853389
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 19180132
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19179693

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate (CID 1193360) is [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate is Cc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Br)c3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate?
The InChIKey is DUPDDAJFCAGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate has a molecular weight of 440.29 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 1193360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).