4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C36H39NO6 — CID 68693014

IUPAC4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
SMILESC=CCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1
InChIInChI=1S/C36H39NO6/c1-3-9-29-12-6-10-26(2)36(29)43-23-5-4-22-42-31-19-16-27(17-20-31)15-18-28-11-7-13-32-35(28)30(24-34(40)41)25-37(32)21-8-14-33(38)39/h3,6-7,10-13,15-20,25H,1,4-5,8-9,14,21-24H2,2H3,(H,38,39)(H,40,41)/b18-15+
InChIKeyGADGDACSZPLMSV-OBGWFSINSA-N
MW581.71 g/mol
LogP7.58
Rot. Bonds17

About 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68693014) has the molecular formula C36H39NO6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
PubChem CID68693014
Molecular FormulaC36H39NO6
Molecular Weight581.71 g/mol
Exact Mass581.28
IUPAC Name4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
SMILESC=CCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1
InChIInChI=1S/C36H39NO6/c1-3-9-29-12-6-10-26(2)36(29)43-23-5-4-22-42-31-19-16-27(17-20-31)15-18-28-11-7-13-32-35(28)30(24-34(40)41)25-37(32)21-8-14-33(38)39/h3,6-7,10-13,15-20,25H,1,4-5,8-9,14,21-24H2,2H3,(H,38,39)(H,40,41)/b18-15+
InChIKeyGADGDACSZPLMSV-OBGWFSINSA-N
XLogP7.58
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378115
4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
CID 68696283
4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378550
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68692864
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68694196
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69377680
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-fluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695774
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68692151
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695907
4-[3-(carboxymethyl)-4-[2-[4-[4-(2-chloro-6-fluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68688935
4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 11853429
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68690095

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68693014) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is C=CCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1.
What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
The InChIKey is GADGDACSZPLMSV-OBGWFSINSA-N. The full InChI is InChI=1S/C36H39NO6/c1-3-9-29-12-6-10-26(2)36(29)43-23-5-4-22-42-31-19-16-27(17-20-31)15-18-28-11-7-13-32-35(28)30(24-34(40)41)25-37(32)21-8-14-33(38)39/h3,6-7,10-13,15-20,25H,1,4-5,8-9,14,21-24H2,2H3,(H,38,39)(H,40,41)/b18-15+.
What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 581.71 g/mol, XLogP of 7.58, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68693014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).