3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C50H42ClF2N2O5+ — CID 76796739

IUPAC3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC(=CC=CC=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(Cc1cc(F)cc(F)c1)Cc1ccccc1C)c1oc2ccc(Cl)cc2[n+]1CCOC=O
InChIInChI=1S/C50H41ClF2N2O5/c1-32-11-3-5-13-35(32)30-50(29-34-25-37(52)28-38(53)26-34)45(18-10-4-12-33(2)49-54(23-24-59-31-56)43-27-36(51)19-20-44(43)60-49)55(22-21-46(57)58)48-42-17-9-7-15-40(42)39-14-6-8-16-41(39)47(48)50/h3-20,25-28,31H,21-24,29-30H2,1-2H3/p+1
InChIKeyAILCNMPAFFLBOO-UHFFFAOYSA-O
MW824.34 g/mol
LogP11.00
Rot. Bonds14

About 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 76796739) has the molecular formula C50H42ClF2N2O5+ and a molecular weight of 824.34 g/mol. Its IUPAC name is 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid
PubChem CID76796739
Molecular FormulaC50H42ClF2N2O5+
Molecular Weight824.34 g/mol
Exact Mass823.27
IUPAC Name3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC(=CC=CC=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(Cc1cc(F)cc(F)c1)Cc1ccccc1C)c1oc2ccc(Cl)cc2[n+]1CCOC=O
InChIInChI=1S/C50H41ClF2N2O5/c1-32-11-3-5-13-35(32)30-50(29-34-25-37(52)28-38(53)26-34)45(18-10-4-12-33(2)49-54(23-24-59-31-56)43-27-36(51)19-20-44(43)60-49)55(22-21-46(57)58)48-42-17-9-7-15-40(42)39-14-6-8-16-41(39)47(48)50/h3-20,25-28,31H,21-24,29-30H2,1-2H3/p+1
InChIKeyAILCNMPAFFLBOO-UHFFFAOYSA-O
XLogP11.00
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.34
LogP ≤ 511.00
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-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 76796739) is 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC(=CC=CC=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(Cc1cc(F)cc(F)c1)Cc1ccccc1C)c1oc2ccc(Cl)cc2[n+]1CCOC=O.
What is the InChIKey of 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The InChIKey is AILCNMPAFFLBOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H41ClF2N2O5/c1-32-11-3-5-13-35(32)30-50(29-34-25-37(52)28-38(53)26-34)45(18-10-4-12-33(2)49-54(23-24-59-31-56)43-27-36(51)19-20-44(43)60-49)55(22-21-46(57)58)48-42-17-9-7-15-40(42)39-14-6-8-16-41(39)47(48)50/h3-20,25-28,31H,21-24,29-30H2,1-2H3/p+1.
What are the key properties of 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 824.34 g/mol, XLogP of 11.00, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]hexa-2,4-dienylidene]-3-[(3,5-difluorophenyl)methyl]-3-[(2-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 76796739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).