ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate

C37H41NO3 — CID 143867451

IUPACethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(C3CC3CCN(C)C)c(Cc3ccccc3)c2)cc1Cc1ccccc1
InChIInChI=1S/C37H41NO3/c1-4-40-37(39)26-41-36-18-16-30(24-33(36)22-28-13-9-6-10-14-28)29-15-17-34(35-25-31(35)19-20-38(2)3)32(23-29)21-27-11-7-5-8-12-27/h5-18,23-24,31,35H,4,19-22,25-26H2,1-3H3
InChIKeyZPZUYXYHDFCQDK-UHFFFAOYSA-N
MW547.74 g/mol
LogP7.53
Rot. Bonds13

About ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate

ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate (PubChem CID 143867451) has the molecular formula C37H41NO3 and a molecular weight of 547.74 g/mol. Its IUPAC name is ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate
PubChem CID143867451
Molecular FormulaC37H41NO3
Molecular Weight547.74 g/mol
Exact Mass547.31
IUPAC Nameethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(C3CC3CCN(C)C)c(Cc3ccccc3)c2)cc1Cc1ccccc1
InChIInChI=1S/C37H41NO3/c1-4-40-37(39)26-41-36-18-16-30(24-33(36)22-28-13-9-6-10-14-28)29-15-17-34(35-25-31(35)19-20-38(2)3)32(23-29)21-27-11-7-5-8-12-27/h5-18,23-24,31,35H,4,19-22,25-26H2,1-3H3
InChIKeyZPZUYXYHDFCQDK-UHFFFAOYSA-N
XLogP7.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate (CID 143867451) is ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(C3CC3CCN(C)C)c(Cc3ccccc3)c2)cc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate?
The InChIKey is ZPZUYXYHDFCQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO3/c1-4-40-37(39)26-41-36-18-16-30(24-33(36)22-28-13-9-6-10-14-28)29-15-17-34(35-25-31(35)19-20-38(2)3)32(23-29)21-27-11-7-5-8-12-27/h5-18,23-24,31,35H,4,19-22,25-26H2,1-3H3.
What are the key properties of ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate?
ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate has a molecular weight of 547.74 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-benzyl-4-[3-benzyl-4-[2-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 143867451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).