1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one

C29H31FN2O4 — CID 68744401

IUPAC1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2N2CCN(CCO)CC2)c(F)c1
InChIInChI=1S/C29H31FN2O4/c1-35-23-9-10-25(26(30)20-23)28(34)12-8-22-19-21(24-5-3-4-6-29(24)36-2)7-11-27(22)32-15-13-31(14-16-32)17-18-33/h3-12,19-20,33H,13-18H2,1-2H3
InChIKeyOGUYFEBIBCWLEO-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.52
Rot. Bonds9

About 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one

1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one (PubChem CID 68744401) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
PubChem CID68744401
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2N2CCN(CCO)CC2)c(F)c1
InChIInChI=1S/C29H31FN2O4/c1-35-23-9-10-25(26(30)20-23)28(34)12-8-22-19-21(24-5-3-4-6-29(24)36-2)7-11-27(22)32-15-13-31(14-16-32)17-18-33/h3-12,19-20,33H,13-18H2,1-2H3
InChIKeyOGUYFEBIBCWLEO-UHFFFAOYSA-N
XLogP4.52
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one (CID 68744401) is 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2N2CCN(CCO)CC2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one?
The InChIKey is OGUYFEBIBCWLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-35-23-9-10-25(26(30)20-23)28(34)12-8-22-19-21(24-5-3-4-6-29(24)36-2)7-11-27(22)32-15-13-31(14-16-32)17-18-33/h3-12,19-20,33H,13-18H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one?
1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one has a molecular weight of 490.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).