3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid

C34H35Cl2NO5 — CID 10210975

IUPAC3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
SMILESCN(CCCc1ccc(OCC(O)COc2cccc(C(=O)O)c2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H35Cl2NO5/c1-37(21-33(25-9-13-28(35)14-10-25)26-11-15-29(36)16-12-26)19-3-4-24-7-17-31(18-8-24)41-22-30(38)23-42-32-6-2-5-27(20-32)34(39)40/h2,5-18,20,30,33,38H,3-4,19,21-23H2,1H3,(H,39,40)
InChIKeyBDBHFXKOFCYVET-UHFFFAOYSA-N
MW608.56 g/mol
LogP7.21
Rot. Bonds15

About 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid

3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid (PubChem CID 10210975) has the molecular formula C34H35Cl2NO5 and a molecular weight of 608.56 g/mol. Its IUPAC name is 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
PubChem CID10210975
Molecular FormulaC34H35Cl2NO5
Molecular Weight608.56 g/mol
Exact Mass607.19
IUPAC Name3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
SMILESCN(CCCc1ccc(OCC(O)COc2cccc(C(=O)O)c2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H35Cl2NO5/c1-37(21-33(25-9-13-28(35)14-10-25)26-11-15-29(36)16-12-26)19-3-4-24-7-17-31(18-8-24)41-22-30(38)23-42-32-6-2-5-27(20-32)34(39)40/h2,5-18,20,30,33,38H,3-4,19,21-23H2,1H3,(H,39,40)
InChIKeyBDBHFXKOFCYVET-UHFFFAOYSA-N
XLogP7.21
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid (CID 10210975) is 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid is CN(CCCc1ccc(OCC(O)COc2cccc(C(=O)O)c2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid?
The InChIKey is BDBHFXKOFCYVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2NO5/c1-37(21-33(25-9-13-28(35)14-10-25)26-11-15-29(36)16-12-26)19-3-4-24-7-17-31(18-8-24)41-22-30(38)23-42-32-6-2-5-27(20-32)34(39)40/h2,5-18,20,30,33,38H,3-4,19,21-23H2,1H3,(H,39,40).
What are the key properties of 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid?
3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid has a molecular weight of 608.56 g/mol, XLogP of 7.21, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 10210975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).