(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one

C23H21NO4 — CID 52643113

IUPAC(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)c(OC)c1
InChIInChI=1S/C23H21NO4/c1-26-19-10-11-20(23(14-19)27-2)21(25)12-9-18-7-3-4-8-22(18)28-16-17-6-5-13-24-15-17/h3-15H,16H2,1-2H3/b12-9+
InChIKeyATLMQBJZWBODFA-FMIVXFBMSA-N
MW375.42 g/mol
LogP4.57
Rot. Bonds8

About (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 52643113) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID52643113
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)c(OC)c1
InChIInChI=1S/C23H21NO4/c1-26-19-10-11-20(23(14-19)27-2)21(25)12-9-18-7-3-4-8-22(18)28-16-17-6-5-13-24-15-17/h3-15H,16H2,1-2H3/b12-9+
InChIKeyATLMQBJZWBODFA-FMIVXFBMSA-N
XLogP4.57
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
3-methyl-5-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]-1H-pyrimidine-2,4-dione
CID 75535890
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56583647
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one (CID 52643113) is (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)c(OC)c1.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ATLMQBJZWBODFA-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H21NO4/c1-26-19-10-11-20(23(14-19)27-2)21(25)12-9-18-7-3-4-8-22(18)28-16-17-6-5-13-24-15-17/h3-15H,16H2,1-2H3/b12-9+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 375.42 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).