(E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide

C20H15Br3N2O2 — CID 100828433

IUPAC(E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide
SMILESCc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Br)o1
InChIInChI=1S/C20H15Br3N2O2/c1-11-8-13(24)10-17(23)20(11)25-19(26)7-4-14-3-6-18(27-14)15-5-2-12(21)9-16(15)22/h2-10H,24H2,1H3,(H,25,26)/b7-4+
InChIKeyLXRWOXVRGPWYCR-QPJJXVBHSA-N
MW555.06 g/mol
LogP6.78
Rot. Bonds4

About (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide

(E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide (PubChem CID 100828433) has the molecular formula C20H15Br3N2O2 and a molecular weight of 555.06 g/mol. Its IUPAC name is (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide
PubChem CID100828433
Molecular FormulaC20H15Br3N2O2
Molecular Weight555.06 g/mol
Exact Mass551.87
IUPAC Name(E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide
SMILESCc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Br)o1
InChIInChI=1S/C20H15Br3N2O2/c1-11-8-13(24)10-17(23)20(11)25-19(26)7-4-14-3-6-18(27-14)15-5-2-12(21)9-16(15)22/h2-10H,24H2,1H3,(H,25,26)/b7-4+
InChIKeyLXRWOXVRGPWYCR-QPJJXVBHSA-N
XLogP6.78
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide (CID 100828433) is (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide is Cc1cc(N)cc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Br)o1.
What is the InChIKey of (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is LXRWOXVRGPWYCR-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H15Br3N2O2/c1-11-8-13(24)10-17(23)20(11)25-19(26)7-4-14-3-6-18(27-14)15-5-2-12(21)9-16(15)22/h2-10H,24H2,1H3,(H,25,26)/b7-4+.
What are the key properties of (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide?
(E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 555.06 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-amino-2-bromo-6-methylphenyl)-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 100828433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).