[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate

C22H18BrNO3 — CID 19184755

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H18BrNO3/c1-14-3-4-15(2)20(13-14)24-21(25)16-7-11-19(12-8-16)27-22(26)17-5-9-18(23)10-6-17/h3-13H,1-2H3,(H,24,25)
InChIKeyRHFBNSZEPLYLTF-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.54
Rot. Bonds4

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate (PubChem CID 19184755) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate
PubChem CID19184755
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H18BrNO3/c1-14-3-4-15(2)20(13-14)24-21(25)16-7-11-19(12-8-16)27-22(26)17-5-9-18(23)10-6-17/h3-13H,1-2H3,(H,24,25)
InChIKeyRHFBNSZEPLYLTF-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate
CID 53266948
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methylphenoxy)propanoate
CID 53265910
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
methyl 3-[(4-acetyloxybenzoyl)amino]-4-methylbenzoate
CID 9349702
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180365
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate (CID 19184755) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate is Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate?
The InChIKey is RHFBNSZEPLYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3/c1-14-3-4-15(2)20(13-14)24-21(25)16-7-11-19(12-8-16)27-22(26)17-5-9-18(23)10-6-17/h3-13H,1-2H3,(H,24,25).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate has a molecular weight of 424.29 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 19184755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).