2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid

C33H27F3N2O3P+ — CID 157326957

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid
SMILESCc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCC4)ccc32)c1F
InChIInChI=1S/C33H26F3N2O3P/c1-19-30(34)28(29(33(39)40)32(36)31(19)35)27-23-11-9-20(37-13-5-14-37)17-25(23)42(41,22-7-3-2-4-8-22)26-18-21(10-12-24(26)27)38-15-6-16-38/h2-4,7-12,17-18H,5-6,13-16H2,1H3/p+1
InChIKeyWYQKBEPLSPHHIO-UHFFFAOYSA-O
MW587.56 g/mol
LogP5.76
Rot. Bonds4

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid (PubChem CID 157326957) has the molecular formula C33H27F3N2O3P+ and a molecular weight of 587.56 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid
PubChem CID157326957
Molecular FormulaC33H27F3N2O3P+
Molecular Weight587.56 g/mol
Exact Mass587.17
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid
SMILESCc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCC4)ccc32)c1F
InChIInChI=1S/C33H26F3N2O3P/c1-19-30(34)28(29(33(39)40)32(36)31(19)35)27-23-11-9-20(37-13-5-14-37)17-25(23)42(41,22-7-3-2-4-8-22)26-18-21(10-12-24(26)27)38-15-6-16-38/h2-4,7-12,17-18H,5-6,13-16H2,1H3/p+1
InChIKeyWYQKBEPLSPHHIO-UHFFFAOYSA-O
XLogP5.76
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid (CID 157326957) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid is Cc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCC4)ccc32)c1F.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
The InChIKey is WYQKBEPLSPHHIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H26F3N2O3P/c1-19-30(34)28(29(33(39)40)32(36)31(19)35)27-23-11-9-20(37-13-5-14-37)17-25(23)42(41,22-7-3-2-4-8-22)26-18-21(10-12-24(26)27)38-15-6-16-38/h2-4,7-12,17-18H,5-6,13-16H2,1H3/p+1.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid has a molecular weight of 587.56 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,5,6-trifluoro-4-methylbenzoic acid is sourced from PubChem (CID 157326957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).