(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C26H25FO3 — CID 19557412

IUPAC(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1COc1ccccc1F
InChIInChI=1S/C26H25FO3/c1-18(2)20-10-12-21(13-11-20)24(28)14-8-19-9-15-25(29-3)22(16-19)17-30-26-7-5-4-6-23(26)27/h4-16,18H,17H2,1-3H3/b14-8+
InChIKeyDEIDGMFOEWZUPF-RIYZIHGNSA-N
MW404.48 g/mol
LogP6.43
Rot. Bonds8

About (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557412) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19557412
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1COc1ccccc1F
InChIInChI=1S/C26H25FO3/c1-18(2)20-10-12-21(13-11-20)24(28)14-8-19-9-15-25(29-3)22(16-19)17-30-26-7-5-4-6-23(26)27/h4-16,18H,17H2,1-3H3/b14-8+
InChIKeyDEIDGMFOEWZUPF-RIYZIHGNSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551287
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568880
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558612
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551100
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19566750
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551244
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-3-[3-[(2-benzylphenoxy)methyl]-4-methoxyphenyl]-1-(4-chlorophenyl)prop-2-en-1-one
CID 19553030

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557412) is (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1COc1ccccc1F.
What is the InChIKey of (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is DEIDGMFOEWZUPF-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H25FO3/c1-18(2)20-10-12-21(13-11-20)24(28)14-8-19-9-15-25(29-3)22(16-19)17-30-26-7-5-4-6-23(26)27/h4-16,18H,17H2,1-3H3/b14-8+.
What are the key properties of (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 404.48 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).