3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid

C27H19NO6 — CID 14944479

IUPAC3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid
SMILESCN(C)c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1
InChIInChI=1S/C27H19NO6/c1-28(2)15-7-10-18-22(13-15)34-25-17-11-8-16(29)12-14(17)6-9-20(25)23(18)19-4-3-5-21(26(30)31)24(19)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33)
InChIKeyKXMANOOVEUHESO-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.23
Rot. Bonds4

About 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid

3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid (PubChem CID 14944479) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid.

Molecular Properties

Compound Name3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid
PubChem CID14944479
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid
SMILESCN(C)c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1
InChIInChI=1S/C27H19NO6/c1-28(2)15-7-10-18-22(13-15)34-25-17-11-8-16(29)12-14(17)6-9-20(25)23(18)19-4-3-5-21(26(30)31)24(19)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33)
InChIKeyKXMANOOVEUHESO-UHFFFAOYSA-N
XLogP5.23
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid
CID 163322598
3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
CID 71667902
(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid
CID 130178917
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium
CID 166491657
(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
CID 172641384
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one
CID 71433646
dibenzofuran-2,3,6,7-tetracarboxylic acid
CID 22748484
CID 160988965
CID 160988965
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894

Frequently Asked Questions

What is the IUPAC name of 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid?
The IUPAC name of 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid (CID 14944479) is 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid.
What is the SMILES notation for 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid?
The canonical SMILES for 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid is CN(C)c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1.
What is the InChIKey of 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid?
The InChIKey is KXMANOOVEUHESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO6/c1-28(2)15-7-10-18-22(13-15)34-25-17-11-8-16(29)12-14(17)6-9-20(25)23(18)19-4-3-5-21(26(30)31)24(19)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid?
3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid has a molecular weight of 453.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid is sourced from PubChem (CID 14944479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).