(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one

C20H23O4P — CID 170079748

IUPAC(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(OC)c(C(=O)/C=C/c2ccc(P)cc2)c(OC)c1C
InChIInChI=1S/C20H23O4P/c1-12-18(22-3)13(2)20(24-5)17(19(12)23-4)16(21)11-8-14-6-9-15(25)10-7-14/h6-11H,25H2,1-5H3/b11-8+
InChIKeyNGEBZKLWMDTLGI-DHZHZOJOSA-N
MW358.37 g/mol
LogP3.73
Rot. Bonds6

About (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 170079748) has the molecular formula C20H23O4P and a molecular weight of 358.37 g/mol. Its IUPAC name is (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID170079748
Molecular FormulaC20H23O4P
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(OC)c(C(=O)/C=C/c2ccc(P)cc2)c(OC)c1C
InChIInChI=1S/C20H23O4P/c1-12-18(22-3)13(2)20(24-5)17(19(12)23-4)16(21)11-8-14-6-9-15(25)10-7-14/h6-11H,25H2,1-5H3/b11-8+
InChIKeyNGEBZKLWMDTLGI-DHZHZOJOSA-N
XLogP3.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
CID 169018392
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
CID 169018338
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
(E)-3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 133083417
(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079702
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
CID 90788180
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 170079748) is (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one is COc1c(C)c(OC)c(C(=O)/C=C/c2ccc(P)cc2)c(OC)c1C.
What is the InChIKey of (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is NGEBZKLWMDTLGI-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H23O4P/c1-12-18(22-3)13(2)20(24-5)17(19(12)23-4)16(21)11-8-14-6-9-15(25)10-7-14/h6-11H,25H2,1-5H3/b11-8+.
What are the key properties of (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 358.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 170079748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).