(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C41H38FNO6 — CID 45028667

IUPAC(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCCOc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)cc1OC
InChIInChI=1S/C41H38FNO6/c1-27-33-9-5-6-10-34(33)43-28(2)41(27)36(45)20-12-30-14-22-38(40(26-30)47-4)49-24-8-7-23-48-37-21-13-29(25-39(37)46-3)11-19-35(44)31-15-17-32(42)18-16-31/h5-6,9-22,25-26H,7-8,23-24H2,1-4H3/b19-11+,20-12+
InChIKeyDFUQQAWWGIQAIA-AYKLPDECSA-N
MW659.75 g/mol
LogP9.04
Rot. Bonds15

About (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 45028667) has the molecular formula C41H38FNO6 and a molecular weight of 659.75 g/mol. Its IUPAC name is (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID45028667
Molecular FormulaC41H38FNO6
Molecular Weight659.75 g/mol
Exact Mass659.27
IUPAC Name(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCCOc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)cc1OC
InChIInChI=1S/C41H38FNO6/c1-27-33-9-5-6-10-34(33)43-28(2)41(27)36(45)20-12-30-14-22-38(40(26-30)47-4)49-24-8-7-23-48-37-21-13-29(25-39(37)46-3)11-19-35(44)31-15-17-32(42)18-16-31/h5-6,9-22,25-26H,7-8,23-24H2,1-4H3/b19-11+,20-12+
InChIKeyDFUQQAWWGIQAIA-AYKLPDECSA-N
XLogP9.04
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 56969740
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 68506990
(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 45028672
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 27112870
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 45028667) is (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCCOc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)cc1OC.
What is the InChIKey of (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is DFUQQAWWGIQAIA-AYKLPDECSA-N. The full InChI is InChI=1S/C41H38FNO6/c1-27-33-9-5-6-10-34(33)43-28(2)41(27)36(45)20-12-30-14-22-38(40(26-30)47-4)49-24-8-7-23-48-37-21-13-29(25-39(37)46-3)11-19-35(44)31-15-17-32(42)18-16-31/h5-6,9-22,25-26H,7-8,23-24H2,1-4H3/b19-11+,20-12+.
What are the key properties of (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 659.75 g/mol, XLogP of 9.04, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 45028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).