3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C36H32ClN2O5+ — CID 58471285

IUPAC3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC1(C)/C(=C/C=C/C=C/c2oc3cc(Cl)ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C36H31ClN2O5/c1-36(2)31(14-4-3-5-15-32-38(20-21-43-23-40)29-17-16-24(37)22-30(29)44-32)39(19-18-33(41)42)35-28-13-9-7-11-26(28)25-10-6-8-12-27(25)34(35)36/h3-17,22-23H,18-21H2,1-2H3/p+1
InChIKeyBVOLFIXDVYCRNN-UHFFFAOYSA-O
MW608.11 g/mol
LogP7.58
Rot. Bonds10

About 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 58471285) has the molecular formula C36H32ClN2O5+ and a molecular weight of 608.11 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
PubChem CID58471285
Molecular FormulaC36H32ClN2O5+
Molecular Weight608.11 g/mol
Exact Mass607.20
IUPAC Name3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC1(C)/C(=C/C=C/C=C/c2oc3cc(Cl)ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C36H31ClN2O5/c1-36(2)31(14-4-3-5-15-32-38(20-21-43-23-40)29-17-16-24(37)22-30(29)44-32)39(19-18-33(41)42)35-28-13-9-7-11-26(28)25-10-6-8-12-27(25)34(35)36/h3-17,22-23H,18-21H2,1-2H3/p+1
InChIKeyBVOLFIXDVYCRNN-UHFFFAOYSA-O
XLogP7.58
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 58471285) is 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC1(C)/C(=C/C=C/C=C/c2oc3cc(Cl)ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The InChIKey is BVOLFIXDVYCRNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H31ClN2O5/c1-36(2)31(14-4-3-5-15-32-38(20-21-43-23-40)29-17-16-24(37)22-30(29)44-32)39(19-18-33(41)42)35-28-13-9-7-11-26(28)25-10-6-8-12-27(25)34(35)36/h3-17,22-23H,18-21H2,1-2H3/p+1.
What are the key properties of 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 608.11 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E,4E)-5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 58471285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).