methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate

C33H39Cl2NO4 — CID 22088832

IUPACmethyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate
SMILESCOC(=O)CC(CCCCC(C)=O)c1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H39Cl2NO4/c1-24(37)6-4-5-7-28(22-33(38)39-3)25-12-18-31(19-13-25)40-21-20-36(2)23-32(26-8-14-29(34)15-9-26)27-10-16-30(35)17-11-27/h8-19,28,32H,4-7,20-23H2,1-3H3
InChIKeyHBBFGKFPDMLZTA-UHFFFAOYSA-N
MW584.58 g/mol
LogP7.93
Rot. Bonds16

About methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate

methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate (PubChem CID 22088832) has the molecular formula C33H39Cl2NO4 and a molecular weight of 584.58 g/mol. Its IUPAC name is methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate
PubChem CID22088832
Molecular FormulaC33H39Cl2NO4
Molecular Weight584.58 g/mol
Exact Mass583.23
IUPAC Namemethyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate
SMILESCOC(=O)CC(CCCCC(C)=O)c1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H39Cl2NO4/c1-24(37)6-4-5-7-28(22-33(38)39-3)25-12-18-31(19-13-25)40-21-20-36(2)23-32(26-8-14-29(34)15-9-26)27-10-16-30(35)17-11-27/h8-19,28,32H,4-7,20-23H2,1-3H3
InChIKeyHBBFGKFPDMLZTA-UHFFFAOYSA-N
XLogP7.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate
CID 70122287
(1S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-phenylethanol
CID 2106515
methyl 2-[3-(4-chlorophenoxy)propyl-methylamino]acetate
CID 60670349
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
3-[2-(4-chlorophenoxy)ethyl-methylamino]propanamide
CID 39750578
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
CID 82216140
methyl 3-[2-(4-chlorophenoxy)ethyl-ethylamino]propanoate
CID 62027354
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
CID 131711333
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
CID 20820635

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate?
The IUPAC name of methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate (CID 22088832) is methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate.
What is the SMILES notation for methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate?
The canonical SMILES for methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate is COC(=O)CC(CCCCC(C)=O)c1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate?
The InChIKey is HBBFGKFPDMLZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2NO4/c1-24(37)6-4-5-7-28(22-33(38)39-3)25-12-18-31(19-13-25)40-21-20-36(2)23-32(26-8-14-29(34)15-9-26)27-10-16-30(35)17-11-27/h8-19,28,32H,4-7,20-23H2,1-3H3.
What are the key properties of methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate?
methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate has a molecular weight of 584.58 g/mol, XLogP of 7.93, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-8-oxononanoate is sourced from PubChem (CID 22088832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).