methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate

C39H42O9 — CID 14925170

IUPACmethyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
SMILESCCCc1cc(-c2cc(-c3cc(CCC)c(O)c(C(=O)OC)c3)cc(-c3cc(CCC)c(O)c(C(=O)OC)c3)c2)cc(C(=O)OC)c1O
InChIInChI=1S/C39H42O9/c1-7-10-22-13-28(19-31(34(22)40)37(43)46-4)25-16-26(29-14-23(11-8-2)35(41)32(20-29)38(44)47-5)18-27(17-25)30-15-24(12-9-3)36(42)33(21-30)39(45)48-6/h13-21,40-42H,7-12H2,1-6H3
InChIKeyOOGYAJJLDZXONI-UHFFFAOYSA-N
MW654.76 g/mol
LogP8.02
Rot. Bonds12

About methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate

methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate (PubChem CID 14925170) has the molecular formula C39H42O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate.

Molecular Properties

Compound Namemethyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
PubChem CID14925170
Molecular FormulaC39H42O9
Molecular Weight654.76 g/mol
Exact Mass654.28
IUPAC Namemethyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
SMILESCCCc1cc(-c2cc(-c3cc(CCC)c(O)c(C(=O)OC)c3)cc(-c3cc(CCC)c(O)c(C(=O)OC)c3)c2)cc(C(=O)OC)c1O
InChIInChI=1S/C39H42O9/c1-7-10-22-13-28(19-31(34(22)40)37(43)46-4)25-16-26(29-14-23(11-8-2)35(41)32(20-29)38(44)47-5)18-27(17-25)30-15-24(12-9-3)36(42)33(21-30)39(45)48-6/h13-21,40-42H,7-12H2,1-6H3
InChIKeyOOGYAJJLDZXONI-UHFFFAOYSA-N
XLogP8.02
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-(4-methylphenyl)-3-propylbenzoate
CID 143170652
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
4-ethyl-2,6-dipropylphenol
CID 66879596
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
methyl 4-amino-2-bromo-5-propylbenzoate
CID 166893041
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
2-hydroxy-3,5-dipropylbenzamide
CID 3031784
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate?
The IUPAC name of methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate (CID 14925170) is methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate.
What is the SMILES notation for methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate?
The canonical SMILES for methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate is CCCc1cc(-c2cc(-c3cc(CCC)c(O)c(C(=O)OC)c3)cc(-c3cc(CCC)c(O)c(C(=O)OC)c3)c2)cc(C(=O)OC)c1O.
What is the InChIKey of methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate?
The InChIKey is OOGYAJJLDZXONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O9/c1-7-10-22-13-28(19-31(34(22)40)37(43)46-4)25-16-26(29-14-23(11-8-2)35(41)32(20-29)38(44)47-5)18-27(17-25)30-15-24(12-9-3)36(42)33(21-30)39(45)48-6/h13-21,40-42H,7-12H2,1-6H3.
What are the key properties of methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate?
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate has a molecular weight of 654.76 g/mol, XLogP of 8.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate is sourced from PubChem (CID 14925170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).