(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide

C16H14BrNO2 — CID 91684582

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO2/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H2,18,19)/b10-5+
InChIKeyLWSASBJBNRYYJA-BJMVGYQFSA-N
MW332.20 g/mol
LogP3.53
Rot. Bonds5

About (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 91684582) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID91684582
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO2/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H2,18,19)/b10-5+
InChIKeyLWSASBJBNRYYJA-BJMVGYQFSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide (CID 91684582) is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide is NC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is LWSASBJBNRYYJA-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H2,18,19)/b10-5+.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide?
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 332.20 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 91684582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).