(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one

C22H24BrNO3 — CID 19191926

IUPAC(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H24BrNO3/c1-26-20-15-18(10-11-21(25)24-12-6-3-7-13-24)14-19(23)22(20)27-16-17-8-4-2-5-9-17/h2,4-5,8-11,14-15H,3,6-7,12-13,16H2,1H3/b11-10+
InChIKeyFIKHURZSDMEEOY-ZHACJKMWSA-N
MW430.34 g/mol
LogP5.06
Rot. Bonds6

About (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one

(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 19191926) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID19191926
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H24BrNO3/c1-26-20-15-18(10-11-21(25)24-12-6-3-7-13-24)14-19(23)22(20)27-16-17-8-4-2-5-9-17/h2,4-5,8-11,14-15H,3,6-7,12-13,16H2,1H3/b11-10+
InChIKeyFIKHURZSDMEEOY-ZHACJKMWSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 4219333
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5044357

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one (CID 19191926) is (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCCC2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is FIKHURZSDMEEOY-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-26-20-15-18(10-11-21(25)24-12-6-3-7-13-24)14-19(23)22(20)27-16-17-8-4-2-5-9-17/h2,4-5,8-11,14-15H,3,6-7,12-13,16H2,1H3/b11-10+.
What are the key properties of (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 430.34 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 19191926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).