1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one

C20H15ClN2O2 — CID 175426620

IUPAC1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2ccc(Oc3ccc(Cl)nn3)cc2)cc1
InChIInChI=1S/C20H15ClN2O2/c1-14-2-4-15(5-3-14)6-11-18(24)16-7-9-17(10-8-16)25-20-13-12-19(21)22-23-20/h2-13H,1H3
InChIKeyPDZIPVYYLQHDCJ-UHFFFAOYSA-N
MW350.81 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one

1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 175426620) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID175426620
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Name1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2ccc(Oc3ccc(Cl)nn3)cc2)cc1
InChIInChI=1S/C20H15ClN2O2/c1-14-2-4-15(5-3-14)6-11-18(24)16-7-9-17(10-8-16)25-20-13-12-19(21)22-23-20/h2-13H,1H3
InChIKeyPDZIPVYYLQHDCJ-UHFFFAOYSA-N
XLogP5.13
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.81
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-phenylprop-2-en-1-one
CID 175426617
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one (CID 175426620) is 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C=CC(=O)c2ccc(Oc3ccc(Cl)nn3)cc2)cc1.
What is the InChIKey of 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is PDZIPVYYLQHDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c1-14-2-4-15(5-3-14)6-11-18(24)16-7-9-17(10-8-16)25-20-13-12-19(21)22-23-20/h2-13H,1H3.
What are the key properties of 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one?
1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 350.81 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 175426620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).