2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone

C40H38O7 — CID 167011813

IUPAC2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)COc2ccc(/C(=C(\C)c3ccccc3)c3ccc(OCC(O)CO)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H38O7/c1-28(30-11-7-4-8-12-30)40(31-13-18-35(19-14-31)45-26-34(42)24-41)32-15-20-36(21-16-32)46-27-37(43)33-17-22-38(39(23-33)44-2)47-25-29-9-5-3-6-10-29/h3-23,34,41-42H,24-27H2,1-2H3/b40-28+
InChIKeyCFLWIGPZNRWKKE-JFXHSDHMSA-N
MW630.74 g/mol
LogP7.25
Rot. Bonds15

About 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone

2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone (PubChem CID 167011813) has the molecular formula C40H38O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
PubChem CID167011813
Molecular FormulaC40H38O7
Molecular Weight630.74 g/mol
Exact Mass630.26
IUPAC Name2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)COc2ccc(/C(=C(\C)c3ccccc3)c3ccc(OCC(O)CO)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H38O7/c1-28(30-11-7-4-8-12-30)40(31-13-18-35(19-14-31)45-26-34(42)24-41)32-15-20-36(21-16-32)46-27-37(43)33-17-22-38(39(23-33)44-2)47-25-29-9-5-3-6-10-29/h3-23,34,41-42H,24-27H2,1-2H3/b40-28+
InChIKeyCFLWIGPZNRWKKE-JFXHSDHMSA-N
XLogP7.25
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
CID 156787560
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
3-methoxy-N-(3-phenoxypropyl)-4-phenylmethoxybenzamide
CID 55431173
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
4-[2-(4-butan-2-ylphenoxy)acetyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)
CID 161066100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone (CID 167011813) is 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone is COc1cc(C(=O)COc2ccc(/C(=C(\C)c3ccccc3)c3ccc(OCC(O)CO)cc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
The InChIKey is CFLWIGPZNRWKKE-JFXHSDHMSA-N. The full InChI is InChI=1S/C40H38O7/c1-28(30-11-7-4-8-12-30)40(31-13-18-35(19-14-31)45-26-34(42)24-41)32-15-20-36(21-16-32)46-27-37(43)33-17-22-38(39(23-33)44-2)47-25-29-9-5-3-6-10-29/h3-23,34,41-42H,24-27H2,1-2H3/b40-28+.
What are the key properties of 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone has a molecular weight of 630.74 g/mol, XLogP of 7.25, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 167011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).