[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate

C21H21BrN2O5 — CID 108929872

IUPAC[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C21H21BrN2O5/c1-2-28-21(27)29-17-10-7-16(8-11-17)20(26)24-14-13-23-19(25)12-9-15-5-3-4-6-18(15)22/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)/b12-9+
InChIKeySPGYHTDYHIWVFZ-FMIVXFBMSA-N
MW461.31 g/mol
LogP3.54
Rot. Bonds8

About [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate

[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108929872) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108929872
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C21H21BrN2O5/c1-2-28-21(27)29-17-10-7-16(8-11-17)20(26)24-14-13-23-19(25)12-9-15-5-3-4-6-18(15)22/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)/b12-9+
InChIKeySPGYHTDYHIWVFZ-FMIVXFBMSA-N
XLogP3.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537549
ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932436
[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932430
[4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932185
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate (CID 108929872) is [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)/C=C/c2ccccc2Br)cc1.
What is the InChIKey of [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is SPGYHTDYHIWVFZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-2-28-21(27)29-17-10-7-16(8-11-17)20(26)24-14-13-23-19(25)12-9-15-5-3-4-6-18(15)22/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)/b12-9+.
What are the key properties of [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate?
[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 461.31 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).