(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate

C16H17NO4 — CID 139076429

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2)cc1OC.O
InChIInChI=1S/C16H15NO3.H2O/c1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)13-4-3-9-17-11-13;/h3-11H,1-2H3;1H2/b7-5+;
InChIKeyAETCYLQLRRRKGG-GZOLSCHFSA-N
MW287.32 g/mol
LogP2.17
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate

(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate (PubChem CID 139076429) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
PubChem CID139076429
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2)cc1OC.O
InChIInChI=1S/C16H15NO3.H2O/c1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)13-4-3-9-17-11-13;/h3-11H,1-2H3;1H2/b7-5+;
InChIKeyAETCYLQLRRRKGG-GZOLSCHFSA-N
XLogP2.17
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.17
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

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
CID 58233842
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 82185436
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 71903078
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554984
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854326
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate (CID 139076429) is (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate is COc1ccc(/C=C/C(=O)c2cccnc2)cc1OC.O.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate?
The InChIKey is AETCYLQLRRRKGG-GZOLSCHFSA-N. The full InChI is InChI=1S/C16H15NO3.H2O/c1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)13-4-3-9-17-11-13;/h3-11H,1-2H3;1H2/b7-5+;.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate?
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate has a molecular weight of 287.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate is sourced from PubChem (CID 139076429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).