4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide

C22H17BrN2O3 — CID 134152967

IUPAC4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)ccn1
InChIInChI=1S/C22H17BrN2O3/c1-24-22(27)20-14-19(11-12-25-20)28-18-8-6-16(7-9-18)21(26)10-5-15-3-2-4-17(23)13-15/h2-14H,1H3,(H,24,27)/b10-5+
InChIKeyRTSXYBIVTGWZFF-BJMVGYQFSA-N
MW437.29 g/mol
LogP4.89
Rot. Bonds6

About 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 134152967) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID134152967
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)ccn1
InChIInChI=1S/C22H17BrN2O3/c1-24-22(27)20-14-19(11-12-25-20)28-18-8-6-16(7-9-18)21(26)10-5-15-3-2-4-17(23)13-15/h2-14H,1H3,(H,24,27)/b10-5+
InChIKeyRTSXYBIVTGWZFF-BJMVGYQFSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 134152967) is 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is RTSXYBIVTGWZFF-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-24-22(27)20-14-19(11-12-25-20)28-18-8-6-16(7-9-18)21(26)10-5-15-3-2-4-17(23)13-15/h2-14H,1H3,(H,24,27)/b10-5+.
What are the key properties of 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 437.29 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134152967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).