ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate

C30H28O4 — CID 58248992

IUPACethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(O)c(Cc3ccccc3)c2)cc1Cc1ccccc1
InChIInChI=1S/C30H28O4/c1-2-33-30(32)21-34-29-16-14-25(20-27(29)18-23-11-7-4-8-12-23)24-13-15-28(31)26(19-24)17-22-9-5-3-6-10-22/h3-16,19-20,31H,2,17-18,21H2,1H3
InChIKeyCUHNLDCQCUTCQN-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.18
Rot. Bonds9

About ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate

ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate (PubChem CID 58248992) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate
PubChem CID58248992
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Nameethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(O)c(Cc3ccccc3)c2)cc1Cc1ccccc1
InChIInChI=1S/C30H28O4/c1-2-33-30(32)21-34-29-16-14-25(20-27(29)18-23-11-7-4-8-12-23)24-13-15-28(31)26(19-24)17-22-9-5-3-6-10-22/h3-16,19-20,31H,2,17-18,21H2,1H3
InChIKeyCUHNLDCQCUTCQN-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate (CID 58248992) is ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate?
The InChIKey is CUHNLDCQCUTCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c1-2-33-30(32)21-34-29-16-14-25(20-27(29)18-23-11-7-4-8-12-23)24-13-15-28(31)26(19-24)17-22-9-5-3-6-10-22/h3-16,19-20,31H,2,17-18,21H2,1H3.
What are the key properties of ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate?
ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate has a molecular weight of 452.55 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-benzyl-4-(3-benzyl-4-hydroxyphenyl)phenoxy]acetate is sourced from PubChem (CID 58248992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).