(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide

C20H19BrN2O2 — CID 24996708

IUPAC(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C20H19BrN2O2/c1-2-6-18(15-7-4-3-5-8-15)23-20(25)16(13-22)11-14-9-10-19(24)17(21)12-14/h3-5,7-12,18,24H,2,6H2,1H3,(H,23,25)/b16-11+/t18-/m0/s1
InChIKeyBBXJKURJAPBSQO-FYXHJSOBSA-N
MW399.29 g/mol
LogP4.72
Rot. Bonds6

About (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide

(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide (PubChem CID 24996708) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
PubChem CID24996708
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C20H19BrN2O2/c1-2-6-18(15-7-4-3-5-8-15)23-20(25)16(13-22)11-14-9-10-19(24)17(21)12-14/h3-5,7-12,18,24H,2,6H2,1H3,(H,23,25)/b16-11+/t18-/m0/s1
InChIKeyBBXJKURJAPBSQO-FYXHJSOBSA-N
XLogP4.72
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide (CID 24996708) is (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide is CCC[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1)c1ccccc1.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The InChIKey is BBXJKURJAPBSQO-FYXHJSOBSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-2-6-18(15-7-4-3-5-8-15)23-20(25)16(13-22)11-14-9-10-19(24)17(21)12-14/h3-5,7-12,18,24H,2,6H2,1H3,(H,23,25)/b16-11+/t18-/m0/s1.
What are the key properties of (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide has a molecular weight of 399.29 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide is sourced from PubChem (CID 24996708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).