8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride

C35H47Cl2NO4 — CID 10121778

IUPAC8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCN(CCCCCl)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C35H46ClNO4.ClH/c1-37(25-13-12-24-36)34(28-30-16-8-6-9-17-30)35(38)40-27-15-5-3-2-4-14-26-39-32-20-22-33(23-21-32)41-29-31-18-10-7-11-19-31;/h6-11,16-23,34H,2-5,12-15,24-29H2,1H3;1H
InChIKeyUSXPQFFPPHOXGF-UHFFFAOYSA-N
MW616.67 g/mol
LogP8.51
Rot. Bonds21

About 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride

8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride (PubChem CID 10121778) has the molecular formula C35H47Cl2NO4 and a molecular weight of 616.67 g/mol. Its IUPAC name is 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Name8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
PubChem CID10121778
Molecular FormulaC35H47Cl2NO4
Molecular Weight616.67 g/mol
Exact Mass615.29
IUPAC Name8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCN(CCCCCl)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C35H46ClNO4.ClH/c1-37(25-13-12-24-36)34(28-30-16-8-6-9-17-30)35(38)40-27-15-5-3-2-4-14-26-39-32-20-22-33(23-21-32)41-29-31-18-10-7-11-19-31;/h6-11,16-23,34H,2-5,12-15,24-29H2,1H3;1H
InChIKeyUSXPQFFPPHOXGF-UHFFFAOYSA-N
XLogP8.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 141438533
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10190095
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
(2R)-2-amino-N,N-dipentyl-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 67871370
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride (CID 10121778) is 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride is CN(CCCCCl)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is USXPQFFPPHOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClNO4.ClH/c1-37(25-13-12-24-36)34(28-30-16-8-6-9-17-30)35(38)40-27-15-5-3-2-4-14-26-39-32-20-22-33(23-21-32)41-29-31-18-10-7-11-19-31;/h6-11,16-23,34H,2-5,12-15,24-29H2,1H3;1H.
What are the key properties of 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride?
8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 616.67 g/mol, XLogP of 8.51, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 10121778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).