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

C34H49NO4 — CID 73333705

IUPACethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(CC3CCCCC3)c2)cc1CC1CCCCC1
InChIInChI=1S/C34H49NO4/c1-4-37-34(36)25-39-33-18-16-29(24-31(33)22-27-13-9-6-10-14-27)28-15-17-32(38-20-19-35(2)3)30(23-28)21-26-11-7-5-8-12-26/h15-18,23-24,26-27H,4-14,19-22,25H2,1-3H3
InChIKeyLOJLJBGAZVUYTM-UHFFFAOYSA-N
MW535.77 g/mol
LogP7.48
Rot. Bonds13

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

ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate (PubChem CID 73333705) has the molecular formula C34H49NO4 and a molecular weight of 535.77 g/mol. Its IUPAC name is ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
PubChem CID73333705
Molecular FormulaC34H49NO4
Molecular Weight535.77 g/mol
Exact Mass535.37
IUPAC Nameethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(CC3CCCCC3)c2)cc1CC1CCCCC1
InChIInChI=1S/C34H49NO4/c1-4-37-34(36)25-39-33-18-16-29(24-31(33)22-27-13-9-6-10-14-27)28-15-17-32(38-20-19-35(2)3)30(23-28)21-26-11-7-5-8-12-26/h15-18,23-24,26-27H,4-14,19-22,25H2,1-3H3
InChIKeyLOJLJBGAZVUYTM-UHFFFAOYSA-N
XLogP7.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 57.48
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-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate (CID 73333705) is ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(CC3CCCCC3)c2)cc1CC1CCCCC1.
What is the InChIKey of ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
The InChIKey is LOJLJBGAZVUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO4/c1-4-37-34(36)25-39-33-18-16-29(24-31(33)22-27-13-9-6-10-14-27)28-15-17-32(38-20-19-35(2)3)30(23-28)21-26-11-7-5-8-12-26/h15-18,23-24,26-27H,4-14,19-22,25H2,1-3H3.
What are the key properties of ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate?
ethyl 2-[2-(cyclohexylmethyl)-4-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate has a molecular weight of 535.77 g/mol, XLogP of 7.48, 13 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-[3-(cyclohexylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetate is sourced from PubChem (CID 73333705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).