[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate

C22H17BrN2O6 — CID 174418203

IUPAC[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccoc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C22H17BrN2O6/c1-2-19(27)31-18-8-9-30-22(18)25-21(29)16-7-6-14(11-17(16)23)20(28)24-12-13-4-3-5-15(26)10-13/h2-11,26H,1,12H2,(H,24,28)(H,25,29)
InChIKeyMJNDUWKWNZHSSZ-UHFFFAOYSA-N
MW485.29 g/mol
LogP4.02
Rot. Bonds7

About [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate

[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate (PubChem CID 174418203) has the molecular formula C22H17BrN2O6 and a molecular weight of 485.29 g/mol. Its IUPAC name is [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
PubChem CID174418203
Molecular FormulaC22H17BrN2O6
Molecular Weight485.29 g/mol
Exact Mass484.03
IUPAC Name[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccoc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C22H17BrN2O6/c1-2-19(27)31-18-8-9-30-22(18)25-21(29)16-7-6-14(11-17(16)23)20(28)24-12-13-4-3-5-15(26)10-13/h2-11,26H,1,12H2,(H,24,28)(H,25,29)
InChIKeyMJNDUWKWNZHSSZ-UHFFFAOYSA-N
XLogP4.02
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate?
The IUPAC name of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate (CID 174418203) is [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate.
What is the SMILES notation for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate?
The canonical SMILES for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate is C=CC(=O)Oc1ccoc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate?
The InChIKey is MJNDUWKWNZHSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O6/c1-2-19(27)31-18-8-9-30-22(18)25-21(29)16-7-6-14(11-17(16)23)20(28)24-12-13-4-3-5-15(26)10-13/h2-11,26H,1,12H2,(H,24,28)(H,25,29).
What are the key properties of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate?
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate has a molecular weight of 485.29 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate is sourced from PubChem (CID 174418203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).