2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid

C46H41N2O7+ — CID 76796606

IUPAC2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid
SMILESC=CCC1(C)C(=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC(CC(=O)O)C(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C46H40N2O7/c1-3-25-46(2)39(47(26-24-41(49)50)44-36-19-13-11-17-34(36)33-16-10-12-18-35(33)43(44)46)20-8-5-9-21-40-48(29-32(45(53)54)28-42(51)52)37-27-31(22-23-38(37)55-40)30-14-6-4-7-15-30/h3-23,27,32H,1,24-26,28-29H2,2H3,(H2-,49,50,51,52,53,54)/p+1
InChIKeyQKUYGSOYEORULH-UHFFFAOYSA-O
MW733.84 g/mol
LogP9.15
Rot. Bonds14

About 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid

2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid (PubChem CID 76796606) has the molecular formula C46H41N2O7+ and a molecular weight of 733.84 g/mol. Its IUPAC name is 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid
PubChem CID76796606
Molecular FormulaC46H41N2O7+
Molecular Weight733.84 g/mol
Exact Mass733.29
IUPAC Name2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid
SMILESC=CCC1(C)C(=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC(CC(=O)O)C(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C46H40N2O7/c1-3-25-46(2)39(47(26-24-41(49)50)44-36-19-13-11-17-34(36)33-16-10-12-18-35(33)43(44)46)20-8-5-9-21-40-48(29-32(45(53)54)28-42(51)52)37-27-31(22-23-38(37)55-40)30-14-6-4-7-15-30/h3-23,27,32H,1,24-26,28-29H2,2H3,(H2-,49,50,51,52,53,54)/p+1
InChIKeyQKUYGSOYEORULH-UHFFFAOYSA-O
XLogP9.15
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.84
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid with MolForge

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Related Compounds

2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid
CID 144799166
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
3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 144799147
3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471144
3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
CID 123243456
3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393
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-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 76796653
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471255
3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471148
2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 145488860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid?
The IUPAC name of 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid (CID 76796606) is 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid?
The canonical SMILES for 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid is C=CCC1(C)C(=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC(CC(=O)O)C(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid?
The InChIKey is QKUYGSOYEORULH-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H40N2O7/c1-3-25-46(2)39(47(26-24-41(49)50)44-36-19-13-11-17-34(36)33-16-10-12-18-35(33)43(44)46)20-8-5-9-21-40-48(29-32(45(53)54)28-42(51)52)37-27-31(22-23-38(37)55-40)30-14-6-4-7-15-30/h3-23,27,32H,1,24-26,28-29H2,2H3,(H2-,49,50,51,52,53,54)/p+1.
What are the key properties of 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid?
2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid has a molecular weight of 733.84 g/mol, XLogP of 9.15, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid is sourced from PubChem (CID 76796606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).