(5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone

C19H22ClNO3 — CID 58452738

IUPAC(5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone
SMILESCOc1nc(C(=O)c2ccc(COCCC(C)C)cc2)ccc1Cl
InChIInChI=1S/C19H22ClNO3/c1-13(2)10-11-24-12-14-4-6-15(7-5-14)18(22)17-9-8-16(20)19(21-17)23-3/h4-9,13H,10-12H2,1-3H3
InChIKeyWTBBZGOMRHPKHC-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.54
Rot. Bonds8

About (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone

(5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone (PubChem CID 58452738) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone
PubChem CID58452738
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name(5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone
SMILESCOc1nc(C(=O)c2ccc(COCCC(C)C)cc2)ccc1Cl
InChIInChI=1S/C19H22ClNO3/c1-13(2)10-11-24-12-14-4-6-15(7-5-14)18(22)17-9-8-16(20)19(21-17)23-3/h4-9,13H,10-12H2,1-3H3
InChIKeyWTBBZGOMRHPKHC-UHFFFAOYSA-N
XLogP4.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone?
The IUPAC name of (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone (CID 58452738) is (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone.
What is the SMILES notation for (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone?
The canonical SMILES for (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone is COc1nc(C(=O)c2ccc(COCCC(C)C)cc2)ccc1Cl.
What is the InChIKey of (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone?
The InChIKey is WTBBZGOMRHPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-13(2)10-11-24-12-14-4-6-15(7-5-14)18(22)17-9-8-16(20)19(21-17)23-3/h4-9,13H,10-12H2,1-3H3.
What are the key properties of (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone?
(5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone has a molecular weight of 347.84 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-methoxy-2-pyridinyl)-[4-(3-methylbutoxymethyl)phenyl]methanone is sourced from PubChem (CID 58452738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).