3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid

C40H35N2O5+ — CID 144799177

IUPAC3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
SMILESCc1ccc(CC2(C)/C(=C/C=C/c3oc4cc5ccccc5cc4[n+]3CC(=O)O)N(CCC(=O)O)c3ccc4ccccc4c32)cc1
InChIInChI=1S/C40H34N2O5/c1-26-14-16-27(17-15-26)24-40(2)35(41(21-20-37(43)44)32-19-18-28-8-5-6-11-31(28)39(32)40)12-7-13-36-42(25-38(45)46)33-22-29-9-3-4-10-30(29)23-34(33)47-36/h3-19,22-23H,20-21,24-25H2,1-2H3,(H-,43,44,45,46)/p+1
InChIKeyFWEFWQOWIXYWQF-UHFFFAOYSA-O
MW623.73 g/mol
LogP7.81
Rot. Bonds9

About 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid

3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid (PubChem CID 144799177) has the molecular formula C40H35N2O5+ and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
PubChem CID144799177
Molecular FormulaC40H35N2O5+
Molecular Weight623.73 g/mol
Exact Mass623.25
IUPAC Name3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
SMILESCc1ccc(CC2(C)/C(=C/C=C/c3oc4cc5ccccc5cc4[n+]3CC(=O)O)N(CCC(=O)O)c3ccc4ccccc4c32)cc1
InChIInChI=1S/C40H34N2O5/c1-26-14-16-27(17-15-26)24-40(2)35(41(21-20-37(43)44)32-19-18-28-8-5-6-11-31(28)39(32)40)12-7-13-36-42(25-38(45)46)33-22-29-9-3-4-10-30(29)23-34(33)47-36/h3-19,22-23H,20-21,24-25H2,1-2H3,(H-,43,44,45,46)/p+1
InChIKeyFWEFWQOWIXYWQF-UHFFFAOYSA-O
XLogP7.81
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
CID 158736098
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
3-[2-[(1E,3E,5E)-5-[1,3-dimethyl-1-[(4-phenylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 59137860
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid
CID 163782720
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 89424776
1-benzyl-1-[4-[1-benzyl-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 123265437
3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid
CID 58321799
(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424785

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid (CID 144799177) is 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid is Cc1ccc(CC2(C)/C(=C/C=C/c3oc4cc5ccccc5cc4[n+]3CC(=O)O)N(CCC(=O)O)c3ccc4ccccc4c32)cc1.
What is the InChIKey of 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?
The InChIKey is FWEFWQOWIXYWQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H34N2O5/c1-26-14-16-27(17-15-26)24-40(2)35(41(21-20-37(43)44)32-19-18-28-8-5-6-11-31(28)39(32)40)12-7-13-36-42(25-38(45)46)33-22-29-9-3-4-10-30(29)23-34(33)47-36/h3-19,22-23H,20-21,24-25H2,1-2H3,(H-,43,44,45,46)/p+1.
What are the key properties of 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?
3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid has a molecular weight of 623.73 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 144799177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).