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

C27H37NO4 — CID 73333703

IUPACethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1CC1CCCCC1
InChIInChI=1S/C27H37NO4/c1-4-30-27(29)20-32-26-15-12-23(19-24(26)18-21-8-6-5-7-9-21)22-10-13-25(14-11-22)31-17-16-28(2)3/h10-15,19,21H,4-9,16-18,20H2,1-3H3
InChIKeyPBSYQOANIKTOOM-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.36
Rot. Bonds11

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

ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate (PubChem CID 73333703) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
PubChem CID73333703
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Nameethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1CC1CCCCC1
InChIInChI=1S/C27H37NO4/c1-4-30-27(29)20-32-26-15-12-23(19-24(26)18-21-8-6-5-7-9-21)22-10-13-25(14-11-22)31-17-16-28(2)3/h10-15,19,21H,4-9,16-18,20H2,1-3H3
InChIKeyPBSYQOANIKTOOM-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate (CID 73333703) is ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1CC1CCCCC1.
What is the InChIKey of ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The InChIKey is PBSYQOANIKTOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-4-30-27(29)20-32-26-15-12-23(19-24(26)18-21-8-6-5-7-9-21)22-10-13-25(14-11-22)31-17-16-28(2)3/h10-15,19,21H,4-9,16-18,20H2,1-3H3.
What are the key properties of ethyl 2-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
ethyl 2-[2-(cyclohexylmethyl)-4-[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-[2-(cyclohexylmethyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate is sourced from PubChem (CID 73333703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).