3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid

C37H29N2O6+ — CID 58471243

IUPAC3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid
SMILESO=COCCN1/C(=C\C=C\C=C\c2oc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Oc2cc3ccccc3cc21
InChIInChI=1S/C37H28N2O6/c40-24-43-21-20-38-31-22-25-10-4-5-11-26(25)23-32(31)44-33(38)16-2-1-3-17-34-39(19-18-35(41)42)36-29-14-8-6-12-27(29)28-13-7-9-15-30(28)37(36)45-34/h1-17,22-24H,18-21H2/p+1
InChIKeyGRFHELHHIUMRQJ-UHFFFAOYSA-O
MW597.65 g/mol
LogP7.14
Rot. Bonds10

About 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid

3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid (PubChem CID 58471243) has the molecular formula C37H29N2O6+ and a molecular weight of 597.65 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid
PubChem CID58471243
Molecular FormulaC37H29N2O6+
Molecular Weight597.65 g/mol
Exact Mass597.20
IUPAC Name3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid
SMILESO=COCCN1/C(=C\C=C\C=C\c2oc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Oc2cc3ccccc3cc21
InChIInChI=1S/C37H28N2O6/c40-24-43-21-20-38-31-22-25-10-4-5-11-26(25)23-32(31)44-33(38)16-2-1-3-17-34-39(19-18-35(41)42)36-29-14-8-6-12-27(29)28-13-7-9-15-30(28)37(36)45-34/h1-17,22-24H,18-21H2/p+1
InChIKeyGRFHELHHIUMRQJ-UHFFFAOYSA-O
XLogP7.14
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid (CID 58471243) is 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid is O=COCCN1/C(=C\C=C\C=C\c2oc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Oc2cc3ccccc3cc21.
What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid?
The InChIKey is GRFHELHHIUMRQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H28N2O6/c40-24-43-21-20-38-31-22-25-10-4-5-11-26(25)23-32(31)44-33(38)16-2-1-3-17-34-39(19-18-35(41)42)36-29-14-8-6-12-27(29)28-13-7-9-15-30(28)37(36)45-34/h1-17,22-24H,18-21H2/p+1.
What are the key properties of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid?
3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid has a molecular weight of 597.65 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 58471243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).