2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate

C37H39O9- — CID 59167285

IUPAC2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate
SMILESC=C(C)C(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(CC(=O)C(=C)C)OC(=O)c3ccccc3C(=O)[O-])cc2)cc1
InChIInChI=1S/C37H40O9/c1-23(2)33(39)19-27(38)21-44-28-15-11-25(12-16-28)37(5,6)26-13-17-29(18-14-26)45-22-30(20-34(40)24(3)4)46-36(43)32-10-8-7-9-31(32)35(41)42/h7-18,27,30,38H,1,3,19-22H2,2,4-6H3,(H,41,42)/p-1
InChIKeyFTILBPFRKJKFAT-UHFFFAOYSA-M
MW627.71 g/mol
LogP4.79
Rot. Bonds17

About 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate

2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate (PubChem CID 59167285) has the molecular formula C37H39O9- and a molecular weight of 627.71 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate.

Molecular Properties

Compound Name2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate
PubChem CID59167285
Molecular FormulaC37H39O9-
Molecular Weight627.71 g/mol
Exact Mass627.26
IUPAC Name2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate
SMILESC=C(C)C(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(CC(=O)C(=C)C)OC(=O)c3ccccc3C(=O)[O-])cc2)cc1
InChIInChI=1S/C37H40O9/c1-23(2)33(39)19-27(38)21-44-28-15-11-25(12-16-28)37(5,6)26-13-17-29(18-14-26)45-22-30(20-34(40)24(3)4)46-36(43)32-10-8-7-9-31(32)35(41)42/h7-18,27,30,38H,1,3,19-22H2,2,4-6H3,(H,41,42)/p-1
InChIKeyFTILBPFRKJKFAT-UHFFFAOYSA-M
XLogP4.79
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.71
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate with MolForge

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Related Compounds

5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
CID 139744476
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
CID 59167282
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione
CID 129196166
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
(2S)-1-amino-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 9159184
[2-hydroxy-3-[4-[2-[4-(4-methyl-3-oxopent-4-enoxy)phenyl]propan-2-yl]phenoxy]propyl] but-2-enoate
CID 69305186
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 155318353

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate?
The IUPAC name of 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate (CID 59167285) is 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate.
What is the SMILES notation for 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate?
The canonical SMILES for 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate is C=C(C)C(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(CC(=O)C(=C)C)OC(=O)c3ccccc3C(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate?
The InChIKey is FTILBPFRKJKFAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H40O9/c1-23(2)33(39)19-27(38)21-44-28-15-11-25(12-16-28)37(5,6)26-13-17-29(18-14-26)45-22-30(20-34(40)24(3)4)46-36(43)32-10-8-7-9-31(32)35(41)42/h7-18,27,30,38H,1,3,19-22H2,2,4-6H3,(H,41,42)/p-1.
What are the key properties of 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate?
2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate has a molecular weight of 627.71 g/mol, XLogP of 4.79, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate is sourced from PubChem (CID 59167285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).