(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one

C27H22O3S — CID 19544757

IUPAC(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccs2)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22O3S/c1-29-26-16-10-20(9-15-25(28)27-8-5-17-31-27)18-23(26)19-30-24-13-11-22(12-14-24)21-6-3-2-4-7-21/h2-18H,19H2,1H3/b15-9+
InChIKeyFNAHLOBKPBPGRD-OQLLNIDSSA-N
MW426.54 g/mol
LogP6.90
Rot. Bonds8

About (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 19544757) has the molecular formula C27H22O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID19544757
Molecular FormulaC27H22O3S
Molecular Weight426.54 g/mol
Exact Mass426.13
IUPAC Name(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccs2)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22O3S/c1-29-26-16-10-20(9-15-25(28)27-8-5-17-31-27)18-23(26)19-30-24-13-11-22(12-14-24)21-6-3-2-4-7-21/h2-18H,19H2,1H3/b15-9+
InChIKeyFNAHLOBKPBPGRD-OQLLNIDSSA-N
XLogP6.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.90
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-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544620
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544700
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544627
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555109

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one (CID 19544757) is (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccs2)cc1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FNAHLOBKPBPGRD-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H22O3S/c1-29-26-16-10-20(9-15-25(28)27-8-5-17-31-27)18-23(26)19-30-24-13-11-22(12-14-24)21-6-3-2-4-7-21/h2-18H,19H2,1H3/b15-9+.
What are the key properties of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 426.54 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19544757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).