2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid

C35H33Cl2F2NO4 — CID 22237699

IUPAC2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2ccc(F)c(Cl)c2)cc(C(=O)NCCCCCCCCc2ccccc2)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C35H33Cl2F2NO4/c36-29-20-24(13-15-31(29)38)27-18-26(19-28(34(27)44-22-33(41)42)25-14-16-32(39)30(37)21-25)35(43)40-17-9-4-2-1-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-16,18-21H,1-4,6,9-10,17,22H2,(H,40,43)(H,41,42)
InChIKeyIUYMKZGTLYVWJX-UHFFFAOYSA-N
MW640.55 g/mol
LogP9.38
Rot. Bonds15

About 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid

2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid (PubChem CID 22237699) has the molecular formula C35H33Cl2F2NO4 and a molecular weight of 640.55 g/mol. Its IUPAC name is 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
PubChem CID22237699
Molecular FormulaC35H33Cl2F2NO4
Molecular Weight640.55 g/mol
Exact Mass639.18
IUPAC Name2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2ccc(F)c(Cl)c2)cc(C(=O)NCCCCCCCCc2ccccc2)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C35H33Cl2F2NO4/c36-29-20-24(13-15-31(29)38)27-18-26(19-28(34(27)44-22-33(41)42)25-14-16-32(39)30(37)21-25)35(43)40-17-9-4-2-1-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-16,18-21H,1-4,6,9-10,17,22H2,(H,40,43)(H,41,42)
InChIKeyIUYMKZGTLYVWJX-UHFFFAOYSA-N
XLogP9.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
CID 22237492
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
CID 22237462
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid
CID 18425949

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid (CID 22237699) is 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid is O=C(O)COc1c(-c2ccc(F)c(Cl)c2)cc(C(=O)NCCCCCCCCc2ccccc2)cc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid?
The InChIKey is IUYMKZGTLYVWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2F2NO4/c36-29-20-24(13-15-31(29)38)27-18-26(19-28(34(27)44-22-33(41)42)25-14-16-32(39)30(37)21-25)35(43)40-17-9-4-2-1-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-16,18-21H,1-4,6,9-10,17,22H2,(H,40,43)(H,41,42).
What are the key properties of 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid?
2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid has a molecular weight of 640.55 g/mol, XLogP of 9.38, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid is sourced from PubChem (CID 22237699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).