4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid

C33H32ClF2NO6 — CID 68695240

IUPAC4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid
SMILESCc1ccc2c(CCCC(=O)O)cn(CC(=O)O)c2c1C=Cc1ccc(OCCCCOc2cc(F)cc(F)c2Cl)cc1
InChIInChI=1S/C33H32ClF2NO6/c1-21-7-13-27-23(5-4-6-30(38)39)19-37(20-31(40)41)33(27)26(21)14-10-22-8-11-25(12-9-22)42-15-2-3-16-43-29-18-24(35)17-28(36)32(29)34/h7-14,17-19H,2-6,15-16,20H2,1H3,(H,38,39)(H,40,41)
InChIKeySZODROSTEFDVDD-UHFFFAOYSA-N
MW612.07 g/mol
LogP7.78
Rot. Bonds15

About 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid (PubChem CID 68695240) has the molecular formula C33H32ClF2NO6 and a molecular weight of 612.07 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid
PubChem CID68695240
Molecular FormulaC33H32ClF2NO6
Molecular Weight612.07 g/mol
Exact Mass611.19
IUPAC Name4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid
SMILESCc1ccc2c(CCCC(=O)O)cn(CC(=O)O)c2c1C=Cc1ccc(OCCCCOc2cc(F)cc(F)c2Cl)cc1
InChIInChI=1S/C33H32ClF2NO6/c1-21-7-13-27-23(5-4-6-30(38)39)19-37(20-31(40)41)33(27)26(21)14-10-22-8-11-25(12-9-22)42-15-2-3-16-43-29-18-24(35)17-28(36)32(29)34/h7-14,17-19H,2-6,15-16,20H2,1H3,(H,38,39)(H,40,41)
InChIKeySZODROSTEFDVDD-UHFFFAOYSA-N
XLogP7.78
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.07
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68696349
4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68692709
4-[1-(carboxymethyl)-5-fluoro-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68692888
4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68691107
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68696774
4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68693108
2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid
CID 69380599
4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68717171
4-[1-(carboxymethyl)-7-[2-[4-[4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68717173
4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid
CID 68692463
4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 69377725
4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378550

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid (CID 68695240) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid is Cc1ccc2c(CCCC(=O)O)cn(CC(=O)O)c2c1C=Cc1ccc(OCCCCOc2cc(F)cc(F)c2Cl)cc1.
What is the InChIKey of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid?
The InChIKey is SZODROSTEFDVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2NO6/c1-21-7-13-27-23(5-4-6-30(38)39)19-37(20-31(40)41)33(27)26(21)14-10-22-8-11-25(12-9-22)42-15-2-3-16-43-29-18-24(35)17-28(36)32(29)34/h7-14,17-19H,2-6,15-16,20H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid?
4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid has a molecular weight of 612.07 g/mol, XLogP of 7.78, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2-chloro-3,5-difluorophenoxy)butoxy]phenyl]ethenyl]-6-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 68695240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).