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

C27H37NO4 — CID 73333704

IUPACethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(CC3CCCCC3)c2)cc1
InChIInChI=1S/C27H37NO4/c1-4-30-27(29)20-32-25-13-10-22(11-14-25)23-12-15-26(31-17-16-28(2)3)24(19-23)18-21-8-6-5-7-9-21/h10-15,19,21H,4-9,16-18,20H2,1-3H3
InChIKeyBOSCZZPFTNSRQX-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.36
Rot. Bonds11

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

ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate (PubChem CID 73333704) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
PubChem CID73333704
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Nameethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(CC3CCCCC3)c2)cc1
InChIInChI=1S/C27H37NO4/c1-4-30-27(29)20-32-25-13-10-22(11-14-25)23-12-15-26(31-17-16-28(2)3)24(19-23)18-21-8-6-5-7-9-21/h10-15,19,21H,4-9,16-18,20H2,1-3H3
InChIKeyBOSCZZPFTNSRQX-UHFFFAOYSA-N
XLogP5.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate (CID 73333704) is ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(CC3CCCCC3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The InChIKey is BOSCZZPFTNSRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-4-30-27(29)20-32-25-13-10-22(11-14-25)23-12-15-26(31-17-16-28(2)3)24(19-23)18-21-8-6-5-7-9-21/h10-15,19,21H,4-9,16-18,20H2,1-3H3.
What are the key properties of ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate has a molecular weight of 439.60 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate is sourced from PubChem (CID 73333704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).