[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate

C20H15BrN2O5 — CID 108927816

IUPAC[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Br)o3)c2)c1
InChIInChI=1S/C20H15BrN2O5/c1-12(24)27-16-7-2-4-13(10-16)19(25)22-14-5-3-6-15(11-14)23-20(26)17-8-9-18(21)28-17/h2-11H,1H3,(H,22,25)(H,23,26)
InChIKeyDCGWDMWWJNFWND-UHFFFAOYSA-N
MW443.25 g/mol
LogP4.47
Rot. Bonds5

About [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108927816) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108927816
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Br)o3)c2)c1
InChIInChI=1S/C20H15BrN2O5/c1-12(24)27-16-7-2-4-13(10-16)19(25)22-14-5-3-6-15(11-14)23-20(26)17-8-9-18(21)28-17/h2-11H,1H3,(H,22,25)(H,23,26)
InChIKeyDCGWDMWWJNFWND-UHFFFAOYSA-N
XLogP4.47
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
[3-[[3-[[2-(4-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927917
5-bromo-N-[3-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 46488415
5-bromo-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 24697212
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
5-bromo-N-[4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1047401
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927861
[3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 3992027
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]furan-2-carboxamide
CID 17204534
[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927865

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate (CID 108927816) is [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Br)o3)c2)c1.
What is the InChIKey of [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is DCGWDMWWJNFWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-12(24)27-16-7-2-4-13(10-16)19(25)22-14-5-3-6-15(11-14)23-20(26)17-8-9-18(21)28-17/h2-11H,1H3,(H,22,25)(H,23,26).
What are the key properties of [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 443.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).