2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride

C52H50Cl2N2O6-2 — CID 158643512

IUPAC2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
SMILESC=c1cc2c(cc1C)=C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2.C=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccccc1C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/C27H27NO3.C25H23NO3.2ClH/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2;1-4-26(5-2)17-11-13-21-23(15-17)29-22-14-16(3)10-12-20(22)24(21)18-8-6-7-9-19(18)25(27)28;;/h8-15,28H,4,6-7H2,1-3,5H3;6-15H,3-5H2,1-2H3,(H,27,28);2*1H/p-2
InChIKeyZCRZGBXIRWYKNJ-UHFFFAOYSA-L
MW869.89 g/mol
LogP2.68
Rot. Bonds10

About 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride (PubChem CID 158643512) has the molecular formula C52H50Cl2N2O6-2 and a molecular weight of 869.89 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
PubChem CID158643512
Molecular FormulaC52H50Cl2N2O6-2
Molecular Weight869.89 g/mol
Exact Mass868.31
IUPAC Name2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
SMILESC=c1cc2c(cc1C)=C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2.C=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccccc1C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/C27H27NO3.C25H23NO3.2ClH/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2;1-4-26(5-2)17-11-13-21-23(15-17)29-22-14-16(3)10-12-20(22)24(21)18-8-6-7-9-19(18)25(27)28;;/h8-15,28H,4,6-7H2,1-3,5H3;6-15H,3-5H2,1-2H3,(H,27,28);2*1H/p-2
InChIKeyZCRZGBXIRWYKNJ-UHFFFAOYSA-L
XLogP2.68
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500869.89
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate
CID 91558755
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
2-(2-methoxy-6-methylidenexanthen-9-yl)benzoic acid
CID 121431911
[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
CID 90981215
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
CID 146319587
2,3,7-trimethyl-6-methylidene-9-(2-methylphenyl)xanthene
CID 59101854
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 158899104
2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde
CID 122463564
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236
2-(2-chloro-6-hydroxy-5-methyl-3-methylidenexanthen-9-yl)benzoic acid
CID 143196709
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride?
The IUPAC name of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride (CID 158643512) is 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride.
What is the SMILES notation for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride?
The canonical SMILES for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride is C=c1cc2c(cc1C)=C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2.C=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccccc1C(=O)O.[Cl-].[Cl-].
What is the InChIKey of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride?
The InChIKey is ZCRZGBXIRWYKNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27NO3.C25H23NO3.2ClH/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2;1-4-26(5-2)17-11-13-21-23(15-17)29-22-14-16(3)10-12-20(22)24(21)18-8-6-7-9-19(18)25(27)28;;/h8-15,28H,4,6-7H2,1-3,5H3;6-15H,3-5H2,1-2H3,(H,27,28);2*1H/p-2.
What are the key properties of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride?
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride has a molecular weight of 869.89 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride is sourced from PubChem (CID 158643512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).