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

C23H21NO3 — CID 8854326

IUPAC(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H21NO3/c1-2-26-23-15-18(10-12-21(25)20-9-6-14-24-16-20)11-13-22(23)27-17-19-7-4-3-5-8-19/h3-16H,2,17H2,1H3/b12-10+
InChIKeyBKTDWQQEVBCBTI-ZRDIBKRKSA-N
MW359.43 g/mol
LogP4.96
Rot. Bonds8

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

(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 8854326) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID8854326
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H21NO3/c1-2-26-23-15-18(10-12-21(25)20-9-6-14-24-16-20)11-13-22(23)27-17-19-7-4-3-5-8-19/h3-16H,2,17H2,1H3/b12-10+
InChIKeyBKTDWQQEVBCBTI-ZRDIBKRKSA-N
XLogP4.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.96
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-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 82185436
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554984
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50884823
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 8854326) is (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is BKTDWQQEVBCBTI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H21NO3/c1-2-26-23-15-18(10-12-21(25)20-9-6-14-24-16-20)11-13-22(23)27-17-19-7-4-3-5-8-19/h3-16H,2,17H2,1H3/b12-10+.
What are the key properties of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.96, 8 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-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 8854326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).