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

C33H35NO4 — CID 73333597

IUPACethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C33H35NO4/c1-4-36-33(35)24-38-31-17-14-28(15-18-31)29-16-19-32(37-21-20-34(2)3)30(23-29)22-25-10-12-27(13-11-25)26-8-6-5-7-9-26/h5-19,23H,4,20-22,24H2,1-3H3
InChIKeyWKLQZGUOLPAFOT-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.49
Rot. Bonds12

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

ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate (PubChem CID 73333597) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate
PubChem CID73333597
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C33H35NO4/c1-4-36-33(35)24-38-31-17-14-28(15-18-31)29-16-19-32(37-21-20-34(2)3)30(23-29)22-25-10-12-27(13-11-25)26-8-6-5-7-9-26/h5-19,23H,4,20-22,24H2,1-3H3
InChIKeyWKLQZGUOLPAFOT-UHFFFAOYSA-N
XLogP6.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.49
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]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate (CID 73333597) is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate?
The InChIKey is WKLQZGUOLPAFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-4-36-33(35)24-38-31-17-14-28(15-18-31)29-16-19-32(37-21-20-34(2)3)30(23-29)22-25-10-12-27(13-11-25)26-8-6-5-7-9-26/h5-19,23H,4,20-22,24H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate?
ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-[(4-phenylphenyl)methyl]phenyl]phenoxy]acetate has a molecular weight of 509.65 g/mol, XLogP of 6.49, 12 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]phenoxy]acetate is sourced from PubChem (CID 73333597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).