1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione

C17H17NO5 — CID 134180858

IUPAC1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
SMILESCOCOc1ccc(C(=O)CC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C17H17NO5/c1-21-11-23-16-6-5-12(8-17(16)22-2)14(19)9-15(20)13-4-3-7-18-10-13/h3-8,10H,9,11H2,1-2H3
InChIKeySULVHLWRZYJHFM-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.53
Rot. Bonds8

About 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione

1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione (PubChem CID 134180858) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
PubChem CID134180858
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
SMILESCOCOc1ccc(C(=O)CC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C17H17NO5/c1-21-11-23-16-6-5-12(8-17(16)22-2)14(19)9-15(20)13-4-3-7-18-10-13/h3-8,10H,9,11H2,1-2H3
InChIKeySULVHLWRZYJHFM-UHFFFAOYSA-N
XLogP2.53
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-4-ylpropane-1,3-dione
CID 134180652
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 58626094
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
CID 90371023
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
N-[[2-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925835
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
(2R)-2-hydroxy-1-[3-methoxy-4-(methoxymethoxy)phenyl]propan-1-one
CID 102213329
1-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921716
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552675
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione?
The IUPAC name of 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione (CID 134180858) is 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione.
What is the SMILES notation for 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione?
The canonical SMILES for 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione is COCOc1ccc(C(=O)CC(=O)c2cccnc2)cc1OC.
What is the InChIKey of 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione?
The InChIKey is SULVHLWRZYJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-11-23-16-6-5-12(8-17(16)22-2)14(19)9-15(20)13-4-3-7-18-10-13/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione?
1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione has a molecular weight of 315.33 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione is sourced from PubChem (CID 134180858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).