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

C26H23BrN2O5 — CID 108931443

IUPAC[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C26H23BrN2O5/c1-2-33-26(32)34-23-13-9-20(10-14-23)25(31)28-17-19-6-11-22(12-7-19)29-24(30)15-8-18-4-3-5-21(27)16-18/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-8+
InChIKeyYKTUGDVLPAQGHF-OVCLIPMQSA-N
MW523.38 g/mol
LogP5.57
Rot. Bonds8

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

[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931443) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931443
Molecular FormulaC26H23BrN2O5
Molecular Weight523.38 g/mol
Exact Mass522.08
IUPAC Name[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C26H23BrN2O5/c1-2-33-26(32)34-23-13-9-20(10-14-23)25(31)28-17-19-6-11-22(12-7-19)29-24(30)15-8-18-4-3-5-21(27)16-18/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-8+
InChIKeyYKTUGDVLPAQGHF-OVCLIPMQSA-N
XLogP5.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
[4-[[4-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931479
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931153
[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931818
[4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932185
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930681
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
[4-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932233

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931443) is [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)cc1.
What is the InChIKey of [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is YKTUGDVLPAQGHF-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-2-33-26(32)34-23-13-9-20(10-14-23)25(31)28-17-19-6-11-22(12-7-19)29-24(30)15-8-18-4-3-5-21(27)16-18/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-8+.
What are the key properties of [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 523.38 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).