3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one

C18H18ClNO3 — CID 71903078

IUPAC3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cccnc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C18H18ClNO3/c1-12(2)23-18-15(19)9-13(10-17(18)22-3)6-7-16(21)14-5-4-8-20-11-14/h4-12H,1-3H3
InChIKeyPBTKURNMWHJMMG-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.43
Rot. Bonds6

About 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one

3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 71903078) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID71903078
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cccnc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C18H18ClNO3/c1-12(2)23-18-15(19)9-13(10-17(18)22-3)6-7-16(21)14-5-4-8-20-11-14/h4-12H,1-3H3
InChIKeyPBTKURNMWHJMMG-UHFFFAOYSA-N
XLogP4.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.43
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

3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 82185436
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 41302124
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 71903078) is 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is COc1cc(C=CC(=O)c2cccnc2)cc(Cl)c1OC(C)C.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is PBTKURNMWHJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(2)23-18-15(19)9-13(10-17(18)22-3)6-7-16(21)14-5-4-8-20-11-14/h4-12H,1-3H3.
What are the key properties of 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 331.80 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 71903078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).