ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate

C46H45NO4 — CID 73333702

IUPACethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H45NO4/c1-4-49-46(48)33-51-45-26-24-41(32-43(45)30-35-17-21-39(22-18-35)37-13-9-6-10-14-37)40-23-25-44(50-28-27-47(2)3)42(31-40)29-34-15-19-38(20-16-34)36-11-7-5-8-12-36/h5-26,31-32H,4,27-30,33H2,1-3H3
InChIKeyJZGURYSMRRAHRC-UHFFFAOYSA-N
MW675.87 g/mol
LogP9.75
Rot. Bonds15

About ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate

ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate (PubChem CID 73333702) has the molecular formula C46H45NO4 and a molecular weight of 675.87 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate
PubChem CID73333702
Molecular FormulaC46H45NO4
Molecular Weight675.87 g/mol
Exact Mass675.33
IUPAC Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H45NO4/c1-4-49-46(48)33-51-45-26-24-41(32-43(45)30-35-17-21-39(22-18-35)37-13-9-6-10-14-37)40-23-25-44(50-28-27-47(2)3)42(31-40)29-34-15-19-38(20-16-34)36-11-7-5-8-12-36/h5-26,31-32H,4,27-30,33H2,1-3H3
InChIKeyJZGURYSMRRAHRC-UHFFFAOYSA-N
XLogP9.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate (CID 73333702) is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate?
The InChIKey is JZGURYSMRRAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45NO4/c1-4-49-46(48)33-51-45-26-24-41(32-43(45)30-35-17-21-39(22-18-35)37-13-9-6-10-14-37)40-23-25-44(50-28-27-47(2)3)42(31-40)29-34-15-19-38(20-16-34)36-11-7-5-8-12-36/h5-26,31-32H,4,27-30,33H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate?
ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate has a molecular weight of 675.87 g/mol, XLogP of 9.75, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]-2-[(4-phenylphenyl)methyl]phenoxy]acetate is sourced from PubChem (CID 73333702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).