phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C40H34F3NO9S — CID 87956008

IUPACphenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1ccccc1)c1cc(OCc3c(C)cc(C(=O)OCc4ccccc4)cc3C)ccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C39H34NO6.CHF3O3S/c1-25-19-28(38(41)45-23-27-11-7-5-8-12-27)20-26(2)34(25)24-44-31-16-18-36-33(22-31)37(39(42)46-29-13-9-6-10-14-29)32-21-30(43-4)15-17-35(32)40(36)3;2-1(3,4)8(5,6)7/h5-22H,23-24H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJTBLSTGRIQNSNL-UHFFFAOYSA-M
MW761.77 g/mol
LogP7.65
Rot. Bonds9

About phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 87956008) has the molecular formula C40H34F3NO9S and a molecular weight of 761.77 g/mol. Its IUPAC name is phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID87956008
Molecular FormulaC40H34F3NO9S
Molecular Weight761.77 g/mol
Exact Mass761.19
IUPAC Namephenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1ccccc1)c1cc(OCc3c(C)cc(C(=O)OCc4ccccc4)cc3C)ccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C39H34NO6.CHF3O3S/c1-25-19-28(38(41)45-23-27-11-7-5-8-12-27)20-26(2)34(25)24-44-31-16-18-36-33(22-31)37(39(42)46-29-13-9-6-10-14-29)32-21-30(43-4)15-17-35(32)40(36)3;2-1(3,4)8(5,6)7/h5-22H,23-24H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJTBLSTGRIQNSNL-UHFFFAOYSA-M
XLogP7.65
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.77
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 87956008) is phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is COc1ccc2c(c1)c(C(=O)Oc1ccccc1)c1cc(OCc3c(C)cc(C(=O)OCc4ccccc4)cc3C)ccc1[n+]2C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is JTBLSTGRIQNSNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H34NO6.CHF3O3S/c1-25-19-28(38(41)45-23-27-11-7-5-8-12-27)20-26(2)34(25)24-44-31-16-18-36-33(22-31)37(39(42)46-29-13-9-6-10-14-29)32-21-30(43-4)15-17-35(32)40(36)3;2-1(3,4)8(5,6)7/h5-22H,23-24H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 761.77 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 87956008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).