2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline

C28H22ClN3O — CID 123622267

IUPAC2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline
SMILESC=C(c1ccc(OCc2ccc3ccccc3n2)cc1)C(c1ccc(Cl)cc1)n1cccn1
InChIInChI=1S/C28H22ClN3O/c1-20(28(32-18-4-17-30-32)23-7-12-24(29)13-8-23)21-10-15-26(16-11-21)33-19-25-14-9-22-5-2-3-6-27(22)31-25/h2-18,28H,1,19H2
InChIKeyWBPOFFXWKFPKAY-UHFFFAOYSA-N
MW451.96 g/mol
LogP6.97
Rot. Bonds7

About 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline

2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline (PubChem CID 123622267) has the molecular formula C28H22ClN3O and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline
PubChem CID123622267
Molecular FormulaC28H22ClN3O
Molecular Weight451.96 g/mol
Exact Mass451.15
IUPAC Name2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline
SMILESC=C(c1ccc(OCc2ccc3ccccc3n2)cc1)C(c1ccc(Cl)cc1)n1cccn1
InChIInChI=1S/C28H22ClN3O/c1-20(28(32-18-4-17-30-32)23-7-12-24(29)13-8-23)21-10-15-26(16-11-21)33-19-25-14-9-22-5-2-3-6-27(22)31-25/h2-18,28H,1,19H2
InChIKeyWBPOFFXWKFPKAY-UHFFFAOYSA-N
XLogP6.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]but-2-en-1-ol
CID 56980555
2-[[4-[3-(4-fluorophenyl)-3-pyridin-3-yloxyprop-1-en-2-yl]phenoxy]methyl]quinoline
CID 67124567
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine
CID 70168452
(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 70169804
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile
CID 70169800
3-[4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745868
4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one
CID 54591277

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline (CID 123622267) is 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline is C=C(c1ccc(OCc2ccc3ccccc3n2)cc1)C(c1ccc(Cl)cc1)n1cccn1.
What is the InChIKey of 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline?
The InChIKey is WBPOFFXWKFPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O/c1-20(28(32-18-4-17-30-32)23-7-12-24(29)13-8-23)21-10-15-26(16-11-21)33-19-25-14-9-22-5-2-3-6-27(22)31-25/h2-18,28H,1,19H2.
What are the key properties of 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline?
2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline has a molecular weight of 451.96 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-chlorophenyl)-3-pyrazol-1-ylprop-1-en-2-yl]phenoxy]methyl]quinoline is sourced from PubChem (CID 123622267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).