benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol

C33H38O4 — CID 91231740

IUPACbenzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol
SMILESCc1cc(CCO)cc(C(C)c2cc(CCO)cc(C)c2O)c1O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H26O4.C13H12/c1-12-8-15(4-6-21)10-17(19(12)23)14(3)18-11-16(5-7-22)9-13(2)20(18)24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h8-11,14,21-24H,4-7H2,1-3H3;1-10H,11H2
InChIKeyBZXXVAOQTZCLFI-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.21
Rot. Bonds8

About benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol

benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol (PubChem CID 91231740) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol.

Molecular Properties

Compound Namebenzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol
PubChem CID91231740
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Namebenzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol
SMILESCc1cc(CCO)cc(C(C)c2cc(CCO)cc(C)c2O)c1O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H26O4.C13H12/c1-12-8-15(4-6-21)10-17(19(12)23)14(3)18-11-16(5-7-22)9-13(2)20(18)24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h8-11,14,21-24H,4-7H2,1-3H3;1-10H,11H2
InChIKeyBZXXVAOQTZCLFI-UHFFFAOYSA-N
XLogP6.21
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol?
The IUPAC name of benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol (CID 91231740) is benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol.
What is the SMILES notation for benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol?
The canonical SMILES for benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol is Cc1cc(CCO)cc(C(C)c2cc(CCO)cc(C)c2O)c1O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol?
The InChIKey is BZXXVAOQTZCLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4.C13H12/c1-12-8-15(4-6-21)10-17(19(12)23)14(3)18-11-16(5-7-22)9-13(2)20(18)24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h8-11,14,21-24H,4-7H2,1-3H3;1-10H,11H2.
What are the key properties of benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol?
benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol has a molecular weight of 498.66 g/mol, XLogP of 6.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-methylphenyl]ethyl]-6-methylphenol is sourced from PubChem (CID 91231740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).