9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one

C72H57O16-3 — CID 164947219

IUPAC9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
SMILESC=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1cc(C=O)ccc1C(=O)O.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccc(C(C)=O)cc1C(=O)O.CC.CC.CC(C)=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12
InChIInChI=1S/C23H16O5.C22H14O5.C20H12O5.C3H6O.2C2H6/c1-12-3-6-17-20(9-12)28-21-11-15(25)5-8-18(21)22(17)16-7-4-14(13(2)24)10-19(16)23(26)27;1-12-2-5-16-19(8-12)27-20-10-14(24)4-7-17(20)21(16)18-9-13(11-23)3-6-15(18)22(25)26;21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-3(2)4;2*1-2/h3-11,25H,1H2,2H3,(H,26,27);2-11,24H,1H2,(H,25,26);1-10,21H,(H,23,24);1-2H3;2*1-2H3/p-3
InChIKeyAAYZBKSOEYREHK-UHFFFAOYSA-K
MW1178.23 g/mol
LogP10.44
Rot. Bonds8

About 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one

9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one (PubChem CID 164947219) has the molecular formula C72H57O16-3 and a molecular weight of 1178.23 g/mol. Its IUPAC name is 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one.

Molecular Properties

Compound Name9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
PubChem CID164947219
Molecular FormulaC72H57O16-3
Molecular Weight1178.23 g/mol
Exact Mass1177.37
IUPAC Name9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
SMILESC=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1cc(C=O)ccc1C(=O)O.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccc(C(C)=O)cc1C(=O)O.CC.CC.CC(C)=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12
InChIInChI=1S/C23H16O5.C22H14O5.C20H12O5.C3H6O.2C2H6/c1-12-3-6-17-20(9-12)28-21-11-15(25)5-8-18(21)22(17)16-7-4-14(13(2)24)10-19(16)23(26)27;1-12-2-5-16-19(8-12)27-20-10-14(24)4-7-17(20)21(16)18-9-13(11-23)3-6-15(18)22(25)26;21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-3(2)4;2*1-2/h3-11,25H,1H2,2H3,(H,26,27);2-11,24H,1H2,(H,25,26);1-10,21H,(H,23,24);1-2H3;2*1-2H3/p-3
InChIKeyAAYZBKSOEYREHK-UHFFFAOYSA-K
XLogP10.44
TPSA280.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.23
LogP ≤ 510.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one with MolForge

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Related Compounds

5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
CID 145053432
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid
CID 20755942
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716841
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236

Frequently Asked Questions

What is the IUPAC name of 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one?
The IUPAC name of 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one (CID 164947219) is 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one.
What is the SMILES notation for 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one?
The canonical SMILES for 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one is C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1cc(C=O)ccc1C(=O)O.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccc(C(C)=O)cc1C(=O)O.CC.CC.CC(C)=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.
What is the InChIKey of 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one?
The InChIKey is AAYZBKSOEYREHK-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H16O5.C22H14O5.C20H12O5.C3H6O.2C2H6/c1-12-3-6-17-20(9-12)28-21-11-15(25)5-8-18(21)22(17)16-7-4-14(13(2)24)10-19(16)23(26)27;1-12-2-5-16-19(8-12)27-20-10-14(24)4-7-17(20)21(16)18-9-13(11-23)3-6-15(18)22(25)26;21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-3(2)4;2*1-2/h3-11,25H,1H2,2H3,(H,26,27);2-11,24H,1H2,(H,25,26);1-10,21H,(H,23,24);1-2H3;2*1-2H3/p-3.
What are the key properties of 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one?
9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one has a molecular weight of 1178.23 g/mol, XLogP of 10.44, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one is sourced from PubChem (CID 164947219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).