(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one

C19H21NO3 — CID 82185436

IUPAC(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OC(C)C
InChIInChI=1S/C19H21NO3/c1-4-22-19-12-15(8-10-18(19)23-14(2)3)7-9-17(21)16-6-5-11-20-13-16/h5-14H,4H2,1-3H3/b9-7+
InChIKeyLBXKYIIOYLZGOG-VQHVLOKHSA-N
MW311.38 g/mol
LogP4.16
Rot. Bonds7

About (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one

(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 82185436) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID82185436
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OC(C)C
InChIInChI=1S/C19H21NO3/c1-4-22-19-12-15(8-10-18(19)23-14(2)3)7-9-17(21)16-6-5-11-20-13-16/h5-14H,4H2,1-3H3/b9-7+
InChIKeyLBXKYIIOYLZGOG-VQHVLOKHSA-N
XLogP4.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.16
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-[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
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enehydrazide
CID 91684434
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
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
(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 8858106
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 82185436) is (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LBXKYIIOYLZGOG-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H21NO3/c1-4-22-19-12-15(8-10-18(19)23-14(2)3)7-9-17(21)16-6-5-11-20-13-16/h5-14H,4H2,1-3H3/b9-7+.
What are the key properties of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 311.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 82185436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).