2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid

C57H58O13 — CID 157295694

IUPAC2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid
SMILESC.CC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)c2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.O=C(O)c1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26O6.C16H12O3.C12H16O4.CH4/c1-28(2,32)26(30)22-13-15-24(16-14-22)33-18-19-34-27(31)23-11-8-20(9-12-23)10-17-25(29)21-6-4-3-5-7-21;17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;/h3-17,32H,18-19H2,1-2H3;1-11H,(H,18,19);3-6,13,15H,7-8H2,1-2H3;1H4/b17-10+;;;
InChIKeyBBHZIVIINSIRCT-IAHIQKNASA-N
MW951.08 g/mol
LogP9.70
Rot. Bonds19

About 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid

2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid (PubChem CID 157295694) has the molecular formula C57H58O13 and a molecular weight of 951.08 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid
PubChem CID157295694
Molecular FormulaC57H58O13
Molecular Weight951.08 g/mol
Exact Mass950.39
IUPAC Name2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid
SMILESC.CC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)c2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.O=C(O)c1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26O6.C16H12O3.C12H16O4.CH4/c1-28(2,32)26(30)22-13-15-24(16-14-22)33-18-19-34-27(31)23-11-8-20(9-12-23)10-17-25(29)21-6-4-3-5-7-21;17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;/h3-17,32H,18-19H2,1-2H3;1-11H,(H,18,19);3-6,13,15H,7-8H2,1-2H3;1H4/b17-10+;;;
InChIKeyBBHZIVIINSIRCT-IAHIQKNASA-N
XLogP9.70
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.08
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene
CID 158587495
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
3-[4-(dimethylamino)phenyl]-1-[4-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
CID 54566704
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7324879
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid?
The IUPAC name of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid (CID 157295694) is 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid?
The canonical SMILES for 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid is C.CC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)c2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.O=C(O)c1ccc(C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid?
The InChIKey is BBHZIVIINSIRCT-IAHIQKNASA-N. The full InChI is InChI=1S/C28H26O6.C16H12O3.C12H16O4.CH4/c1-28(2,32)26(30)22-13-15-24(16-14-22)33-18-19-34-27(31)23-11-8-20(9-12-23)10-17-25(29)21-6-4-3-5-7-21;17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;/h3-17,32H,18-19H2,1-2H3;1-11H,(H,18,19);3-6,13,15H,7-8H2,1-2H3;1H4/b17-10+;;;.
What are the key properties of 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid?
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid has a molecular weight of 951.08 g/mol, XLogP of 9.70, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid is sourced from PubChem (CID 157295694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).