3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid

C34H32N3O6+ — CID 173470623

IUPAC3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid
SMILESN#CC(C=Cc1oc2cc3ccccc3cc2[n+]1CCC(=O)O)=CC=C1OC2C3CCCC=C3C=CC2N1CCC(=O)O
InChIInChI=1S/C34H31N3O6/c35-21-22(9-13-30-37(18-16-33(40)41)28-19-24-6-1-2-7-25(24)20-29(28)42-30)10-14-31-36(17-15-32(38)39)27-12-11-23-5-3-4-8-26(23)34(27)43-31/h1-2,5-7,9-14,19-20,26-27,34H,3-4,8,15-18H2,(H-,38,39,40,41)/p+1
InChIKeyMJHXXLRTPKBAGJ-UHFFFAOYSA-O
MW578.65 g/mol
LogP5.49
Rot. Bonds9

About 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid

3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid (PubChem CID 173470623) has the molecular formula C34H32N3O6+ and a molecular weight of 578.65 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid
PubChem CID173470623
Molecular FormulaC34H32N3O6+
Molecular Weight578.65 g/mol
Exact Mass578.23
IUPAC Name3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid
SMILESN#CC(C=Cc1oc2cc3ccccc3cc2[n+]1CCC(=O)O)=CC=C1OC2C3CCCC=C3C=CC2N1CCC(=O)O
InChIInChI=1S/C34H31N3O6/c35-21-22(9-13-30-37(18-16-33(40)41)28-19-24-6-1-2-7-25(24)20-29(28)42-30)10-14-31-36(17-15-32(38)39)27-12-11-23-5-3-4-8-26(23)34(27)43-31/h1-2,5-7,9-14,19-20,26-27,34H,3-4,8,15-18H2,(H-,38,39,40,41)/p+1
InChIKeyMJHXXLRTPKBAGJ-UHFFFAOYSA-O
XLogP5.49
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid (CID 173470623) is 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid is N#CC(C=Cc1oc2cc3ccccc3cc2[n+]1CCC(=O)O)=CC=C1OC2C3CCCC=C3C=CC2N1CCC(=O)O.
What is the InChIKey of 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid?
The InChIKey is MJHXXLRTPKBAGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H31N3O6/c35-21-22(9-13-30-37(18-16-33(40)41)28-19-24-6-1-2-7-25(24)20-29(28)42-30)10-14-31-36(17-15-32(38)39)27-12-11-23-5-3-4-8-26(23)34(27)43-31/h1-2,5-7,9-14,19-20,26-27,34H,3-4,8,15-18H2,(H-,38,39,40,41)/p+1.
What are the key properties of 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid?
3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid has a molecular weight of 578.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-3a,7,8,9,9a,9b-hexahydrobenzo[g][1,3]benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 173470623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).