7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid

C33H36Cl2F3NO4 — CID 10168289

IUPAC7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid
SMILESCN(CCCc1ccc(OC(CCCCCC(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C33H36Cl2F3NO4/c1-39(22-29(24-11-15-26(34)16-12-24)25-13-17-27(35)18-14-25)21-5-6-23-9-19-28(20-10-23)43-30(32(42)33(36,37)38)7-3-2-4-8-31(40)41/h9-20,29-30H,2-8,21-22H2,1H3,(H,40,41)
InChIKeyYYNRYZVHANMLAP-UHFFFAOYSA-N
MW638.55 g/mol
LogP8.60
Rot. Bonds17

About 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid

7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid (PubChem CID 10168289) has the molecular formula C33H36Cl2F3NO4 and a molecular weight of 638.55 g/mol. Its IUPAC name is 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid.

Molecular Properties

Compound Name7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid
PubChem CID10168289
Molecular FormulaC33H36Cl2F3NO4
Molecular Weight638.55 g/mol
Exact Mass637.20
IUPAC Name7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid
SMILESCN(CCCc1ccc(OC(CCCCCC(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C33H36Cl2F3NO4/c1-39(22-29(24-11-15-26(34)16-12-24)25-13-17-27(35)18-14-25)21-5-6-23-9-19-28(20-10-23)43-30(32(42)33(36,37)38)7-3-2-4-8-31(40)41/h9-20,29-30H,2-8,21-22H2,1H3,(H,40,41)
InChIKeyYYNRYZVHANMLAP-UHFFFAOYSA-N
XLogP8.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 25104183
CID 25104183
CID 44579341
CID 44579341
CID 44579478
CID 44579478
CID 25211874
CID 25211874
CID 44579479
CID 44579479
CID 44579480
CID 44579480
CID 44579436
CID 44579436
CID 202304
CID 202304
CID 54585082
CID 54585082
CID 9830648
CID 9830648
CID 9957980
CID 9957980
CID 10121030
CID 10121030

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid?
The IUPAC name of 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid (CID 10168289) is 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid.
What is the SMILES notation for 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid?
The canonical SMILES for 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid is CN(CCCc1ccc(OC(CCCCCC(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid?
The InChIKey is YYNRYZVHANMLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2F3NO4/c1-39(22-29(24-11-15-26(34)16-12-24)25-13-17-27(35)18-14-25)21-5-6-23-9-19-28(20-10-23)43-30(32(42)33(36,37)38)7-3-2-4-8-31(40)41/h9-20,29-30H,2-8,21-22H2,1H3,(H,40,41).
What are the key properties of 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid?
7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid has a molecular weight of 638.55 g/mol, XLogP of 8.60, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid is sourced from PubChem (CID 10168289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).