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

C24H19BrN2O4 — CID 108928145

IUPAC[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C24H19BrN2O4/c1-16(28)31-20-6-4-5-18(15-20)24(30)27-22-8-3-2-7-21(22)26-23(29)14-11-17-9-12-19(25)13-10-17/h2-15H,1H3,(H,26,29)(H,27,30)/b14-11+
InChIKeyNEGLBVVNTNRGCV-SDNWHVSQSA-N
MW479.33 g/mol
LogP5.28
Rot. Bonds6

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

[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928145) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928145
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C24H19BrN2O4/c1-16(28)31-20-6-4-5-18(15-20)24(30)27-22-8-3-2-7-21(22)26-23(29)14-11-17-9-12-19(25)13-10-17/h2-15H,1H3,(H,26,29)(H,27,30)/b14-11+
InChIKeyNEGLBVVNTNRGCV-SDNWHVSQSA-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-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927951
[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-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928132
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
(E)-3-(4-bromophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 1001546
3-(4-bromophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 1001544
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (CID 108928145) is [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(Br)cc2)c1.
What is the InChIKey of [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is NEGLBVVNTNRGCV-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-16(28)31-20-6-4-5-18(15-20)24(30)27-22-8-3-2-7-21(22)26-23(29)14-11-17-9-12-19(25)13-10-17/h2-15H,1H3,(H,26,29)(H,27,30)/b14-11+.
What are the key properties of [3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[[(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-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).