1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one

C19H22ClNO3 — CID 138523988

IUPAC1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one
SMILESCOc1cc(CC(=O)C(C)(C)COCc2ccccc2)cnc1Cl
InChIInChI=1S/C19H22ClNO3/c1-19(2,13-24-12-14-7-5-4-6-8-14)17(22)10-15-9-16(23-3)18(20)21-11-15/h4-9,11H,10,12-13H2,1-3H3
InChIKeyBBENVALKLPPOGP-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.10
Rot. Bonds8

About 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one

1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one (PubChem CID 138523988) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one
PubChem CID138523988
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one
SMILESCOc1cc(CC(=O)C(C)(C)COCc2ccccc2)cnc1Cl
InChIInChI=1S/C19H22ClNO3/c1-19(2,13-24-12-14-7-5-4-6-8-14)17(22)10-15-9-16(23-3)18(20)21-11-15/h4-9,11H,10,12-13H2,1-3H3
InChIKeyBBENVALKLPPOGP-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-amine
CID 138523933
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(6-chloro-5-methoxy-3-pyridinyl)methanol
CID 59297074
3,3-dimethyl-1-phenyl-4-triethylsilyloxybutan-2-one
CID 10542727
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
CID 19779089
1-(3,4-dimethoxyphenyl)-2-methyl-3-phenylmethoxypropan-2-amine
CID 12926482
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
benzyl N-(2-tert-butyl-5-methoxy-4-pyridinyl)carbamate
CID 91489110
benzyl 3,3,4-trimethylpentanoate
CID 162413973
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
4-chloro-5-methoxy-2-(phenylmethoxymethyl)pyridazin-3-one
CID 90288515

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one?
The IUPAC name of 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one (CID 138523988) is 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one.
What is the SMILES notation for 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one?
The canonical SMILES for 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one is COc1cc(CC(=O)C(C)(C)COCc2ccccc2)cnc1Cl.
What is the InChIKey of 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one?
The InChIKey is BBENVALKLPPOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-19(2,13-24-12-14-7-5-4-6-8-14)17(22)10-15-9-16(23-3)18(20)21-11-15/h4-9,11H,10,12-13H2,1-3H3.
What are the key properties of 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one?
1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one has a molecular weight of 347.84 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methoxy-3-pyridinyl)-3,3-dimethyl-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 138523988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).