1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione

C76H78O17 — CID 159317238

IUPAC1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
SMILESCCC(c1ccccc1)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C44H44O10.C18H18O4.C14H16O3/c1-4-34(29-11-7-5-8-12-29)40(36(41(47)48)25-35(30-13-9-6-10-14-30)39-28(3)42(49)54-44(39)51)43(50)53-24-23-52-33-21-19-32(20-22-33)38(46)26-37(45)31-17-15-27(2)16-18-31;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16/h5-22,28,34-36,39-40H,4,23-26H2,1-3H3,(H,47,48);2-9,19H,10-12H2,1H3;4-9,11-12H,3H2,1-2H3
InChIKeyLDHHFMXVCKLZSK-UHFFFAOYSA-N
MW1263.44 g/mol
LogP12.73
Rot. Bonds28

About 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione

1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione (PubChem CID 159317238) has the molecular formula C76H78O17 and a molecular weight of 1263.44 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
PubChem CID159317238
Molecular FormulaC76H78O17
Molecular Weight1263.44 g/mol
Exact Mass1262.52
IUPAC Name1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
SMILESCCC(c1ccccc1)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C44H44O10.C18H18O4.C14H16O3/c1-4-34(29-11-7-5-8-12-29)40(36(41(47)48)25-35(30-13-9-6-10-14-30)39-28(3)42(49)54-44(39)51)43(50)53-24-23-52-33-21-19-32(20-22-33)38(46)26-37(45)31-17-15-27(2)16-18-31;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16/h5-22,28,34-36,39-40H,4,23-26H2,1-3H3,(H,47,48);2-9,19H,10-12H2,1H3;4-9,11-12H,3H2,1-2H3
InChIKeyLDHHFMXVCKLZSK-UHFFFAOYSA-N
XLogP12.73
TPSA257.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.44
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione with MolForge

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Related Compounds

3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid
CID 158674108
2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
CID 54265099
tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide
CID 158881690
tetrasodium;2-[2-[4-[4-carboxylato-3-[3-(dimethylamino)propylcarbamoyl]-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;N,N-dimethylbutan-1-amine;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide
CID 157440711
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
CID 139946472
9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid
CID 158616855
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid
CID 91113371
2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
The IUPAC name of 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione (CID 159317238) is 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione.
What is the SMILES notation for 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
The canonical SMILES for 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione is CCC(c1ccccc1)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1.
What is the InChIKey of 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
The InChIKey is LDHHFMXVCKLZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O10.C18H18O4.C14H16O3/c1-4-34(29-11-7-5-8-12-29)40(36(41(47)48)25-35(30-13-9-6-10-14-30)39-28(3)42(49)54-44(39)51)43(50)53-24-23-52-33-21-19-32(20-22-33)38(46)26-37(45)31-17-15-27(2)16-18-31;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16/h5-22,28,34-36,39-40H,4,23-26H2,1-3H3,(H,47,48);2-9,19H,10-12H2,1H3;4-9,11-12H,3H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione has a molecular weight of 1263.44 g/mol, XLogP of 12.73, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione is sourced from PubChem (CID 159317238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).