4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid

C34H33NO8 — CID 68693954

IUPAC4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid
SMILESCC(=O)c1ccccc1OCCCCOc1ccc(C=Cc2cccc3c(C(=O)CCC(=O)O)cn(CC(=O)O)c23)cc1
InChIInChI=1S/C34H33NO8/c1-23(36)27-8-2-3-10-31(27)43-20-5-4-19-42-26-15-12-24(13-16-26)11-14-25-7-6-9-28-29(30(37)17-18-32(38)39)21-35(34(25)28)22-33(40)41/h2-3,6-16,21H,4-5,17-20,22H2,1H3,(H,38,39)(H,40,41)
InChIKeyRRJWFMPXVLWCCN-UHFFFAOYSA-N
MW583.64 g/mol
LogP6.38
Rot. Bonds16

About 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid

4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid (PubChem CID 68693954) has the molecular formula C34H33NO8 and a molecular weight of 583.64 g/mol. Its IUPAC name is 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid
PubChem CID68693954
Molecular FormulaC34H33NO8
Molecular Weight583.64 g/mol
Exact Mass583.22
IUPAC Name4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid
SMILESCC(=O)c1ccccc1OCCCCOc1ccc(C=Cc2cccc3c(C(=O)CCC(=O)O)cn(CC(=O)O)c23)cc1
InChIInChI=1S/C34H33NO8/c1-23(36)27-8-2-3-10-31(27)43-20-5-4-19-42-26-15-12-24(13-16-26)11-14-25-7-6-9-28-29(30(37)17-18-32(38)39)21-35(34(25)28)22-33(40)41/h2-3,6-16,21H,4-5,17-20,22H2,1H3,(H,38,39)(H,40,41)
InChIKeyRRJWFMPXVLWCCN-UHFFFAOYSA-N
XLogP6.38
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid
CID 69378898
2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
CID 59339528
4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68691107
2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid
CID 69380251
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
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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 69377725
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-(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-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68692888
4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
CID 69379372

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid (CID 68693954) is 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid is CC(=O)c1ccccc1OCCCCOc1ccc(C=Cc2cccc3c(C(=O)CCC(=O)O)cn(CC(=O)O)c23)cc1.
What is the InChIKey of 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid?
The InChIKey is RRJWFMPXVLWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO8/c1-23(36)27-8-2-3-10-31(27)43-20-5-4-19-42-26-15-12-24(13-16-26)11-14-25-7-6-9-28-29(30(37)17-18-32(38)39)21-35(34(25)28)22-33(40)41/h2-3,6-16,21H,4-5,17-20,22H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid?
4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid has a molecular weight of 583.64 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 68693954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).