[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate

C24H19BrN2O4 — CID 108927951

IUPAC[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(Br)cc3)c2)c1
InChIInChI=1S/C24H19BrN2O4/c1-16(28)31-22-7-2-4-18(14-22)24(30)27-21-6-3-5-20(15-21)26-23(29)13-10-17-8-11-19(25)12-9-17/h2-15H,1H3,(H,26,29)(H,27,30)/b13-10+
InChIKeyQRDFGPTUIZUUMV-JLHYYAGUSA-N
MW479.33 g/mol
LogP5.28
Rot. Bonds6

About [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108927951) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108927951
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(Br)cc3)c2)c1
InChIInChI=1S/C24H19BrN2O4/c1-16(28)31-22-7-2-4-18(14-22)24(30)27-21-6-3-5-20(15-21)26-23(29)13-10-17-8-11-19(25)12-9-17/h2-15H,1H3,(H,26,29)(H,27,30)/b13-10+
InChIKeyQRDFGPTUIZUUMV-JLHYYAGUSA-N
XLogP5.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928145
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(3-methoxyphenyl)benzamide
CID 174203715
[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927816
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928136
[3-[[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928135
[3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927861
[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927894

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (CID 108927951) is [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(Br)cc3)c2)c1.
What is the InChIKey of [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is QRDFGPTUIZUUMV-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-16(28)31-22-7-2-4-18(14-22)24(30)27-21-6-3-5-20(15-21)26-23(29)13-10-17-8-11-19(25)12-9-17/h2-15H,1H3,(H,26,29)(H,27,30)/b13-10+.
What are the key properties of [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 479.33 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).