(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C36H30O4 — CID 10578039

IUPAC(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(OCc2ccccc2)cccc1OCc1ccccc1
InChIInChI=1S/C36H30O4/c37-33(24-21-28-19-22-32(23-20-28)38-25-29-11-4-1-5-12-29)36-34(39-26-30-13-6-2-7-14-30)17-10-18-35(36)40-27-31-15-8-3-9-16-31/h1-24H,25-27H2/b24-21+
InChIKeyJZASHZXGOKPGGF-DARPEHSRSA-N
MW526.63 g/mol
LogP8.32
Rot. Bonds12

About (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 10578039) has the molecular formula C36H30O4 and a molecular weight of 526.63 g/mol. Its IUPAC name is (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID10578039
Molecular FormulaC36H30O4
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(OCc2ccccc2)cccc1OCc1ccccc1
InChIInChI=1S/C36H30O4/c37-33(24-21-28-19-22-32(23-20-28)38-25-29-11-4-1-5-12-29)36-34(39-26-30-13-6-2-7-14-30)17-10-18-35(36)40-27-31-15-8-3-9-16-31/h1-24H,25-27H2/b24-21+
InChIKeyJZASHZXGOKPGGF-DARPEHSRSA-N
XLogP8.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 58.32
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

(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
(E)-N-hydroxy-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 14545026
(E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 11799784
(2-phenylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175177
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 10578039) is (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(OCc2ccccc2)cccc1OCc1ccccc1.
What is the InChIKey of (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is JZASHZXGOKPGGF-DARPEHSRSA-N. The full InChI is InChI=1S/C36H30O4/c37-33(24-21-28-19-22-32(23-20-28)38-25-29-11-4-1-5-12-29)36-34(39-26-30-13-6-2-7-14-30)17-10-18-35(36)40-27-31-15-8-3-9-16-31/h1-24H,25-27H2/b24-21+.
What are the key properties of (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 526.63 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10578039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).