4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)

C35H45N3O11 — CID 139196690

IUPAC4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c3c2OCCOCCOCCO3)cc1
InChIInChI=1S/C26H24O8.3C3H7NO/c27-25(28)19-5-1-17(2-6-19)21-9-10-22(18-3-7-20(8-4-18)26(29)30)24-23(21)33-15-13-31-11-12-32-14-16-34-24;3*1-4(2)3-5/h1-10H,11-16H2,(H,27,28)(H,29,30);3*3H,1-2H3
InChIKeyFXLVNWOITNODCE-UHFFFAOYSA-N
MW683.76 g/mol
LogP3.33
Rot. Bonds7

About 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)

4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide) (PubChem CID 139196690) has the molecular formula C35H45N3O11 and a molecular weight of 683.76 g/mol. Its IUPAC name is 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide).

Molecular Properties

Compound Name4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)
PubChem CID139196690
Molecular FormulaC35H45N3O11
Molecular Weight683.76 g/mol
Exact Mass683.31
IUPAC Name4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c3c2OCCOCCOCCO3)cc1
InChIInChI=1S/C26H24O8.3C3H7NO/c27-25(28)19-5-1-17(2-6-19)21-9-10-22(18-3-7-20(8-4-18)26(29)30)24-23(21)33-15-13-31-11-12-32-14-16-34-24;3*1-4(2)3-5/h1-10H,11-16H2,(H,27,28)(H,29,30);3*3H,1-2H3
InChIKeyFXLVNWOITNODCE-UHFFFAOYSA-N
XLogP3.33
TPSA172.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.76
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide) with MolForge

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Related Compounds

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CID 9822515
4-[4-Methoxy-3-(4-phenylbutyloxy)phenyl]benzoic Acid
CID 10619533
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-benzoic acid
CID 19959396
4-[4-Methoxy-3-[1-(3-phenylpropyl)cyclopropyl]oxyphenyl]benzoic acid
CID 10525153
4-[4-methoxy-3-[(2S)-5-phenylpentan-2-yl]oxyphenyl]benzoic acid
CID 10786618
4-[4-methoxy-3-[(2R)-5-phenylpentan-2-yl]oxyphenyl]benzoic acid
CID 10834255
(2E)-2-[[2,3-bis(2-phenylethoxy)phenyl]methylidene]hexanoic acid
CID 53363223
4-[(2-Methoxy-6-prop-2-enylphenoxy)methyl]benzoic acid
CID 906412
2-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 23122398
2-Methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68670820
2-[[2,3-Bis(2-phenylethoxy)phenyl]methylidene]hexanoic acid
CID 76024654
4-[4-(4-Carboxyphenyl)-2,5-dihexoxyphenyl]benzoic acid
CID 90809409

Frequently Asked Questions

What is the IUPAC name of 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)?
The IUPAC name of 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide) (CID 139196690) is 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide).
What is the SMILES notation for 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)?
The canonical SMILES for 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c3c2OCCOCCOCCO3)cc1.
What is the InChIKey of 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)?
The InChIKey is FXLVNWOITNODCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O8.3C3H7NO/c27-25(28)19-5-1-17(2-6-19)21-9-10-22(18-3-7-20(8-4-18)26(29)30)24-23(21)33-15-13-31-11-12-32-14-16-34-24;3*1-4(2)3-5/h1-10H,11-16H2,(H,27,28)(H,29,30);3*3H,1-2H3.
What are the key properties of 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide)?
4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide) has a molecular weight of 683.76 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(4-carboxyphenyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-13-yl]benzoic acid;tris(N,N-dimethylformamide) is sourced from PubChem (CID 139196690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).