2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione

C25H20ClF2NO5 — CID 18970561

IUPAC2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione
SMILESCCCCOc1c(F)c2c(c(F)c1Nc1c(C)cccc1Cl)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C25H20ClF2NO5/c1-3-4-10-34-25-20(28)18-17(19(27)22(25)29-21-11(2)6-5-7-12(21)26)23(32)15-13(30)8-9-14(31)16(15)24(18)33/h5-9,29-31H,3-4,10H2,1-2H3
InChIKeyXSIDNEUMMRUQRL-UHFFFAOYSA-N
MW487.89 g/mol
LogP6.04
Rot. Bonds6

About 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione

2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 18970561) has the molecular formula C25H20ClF2NO5 and a molecular weight of 487.89 g/mol. Its IUPAC name is 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione
PubChem CID18970561
Molecular FormulaC25H20ClF2NO5
Molecular Weight487.89 g/mol
Exact Mass487.10
IUPAC Name2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione
SMILESCCCCOc1c(F)c2c(c(F)c1Nc1c(C)cccc1Cl)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C25H20ClF2NO5/c1-3-4-10-34-25-20(28)18-17(19(27)22(25)29-21-11(2)6-5-7-12(21)26)23(32)15-13(30)8-9-14(31)16(15)24(18)33/h5-9,29-31H,3-4,10H2,1-2H3
InChIKeyXSIDNEUMMRUQRL-UHFFFAOYSA-N
XLogP6.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione (CID 18970561) is 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione is CCCCOc1c(F)c2c(c(F)c1Nc1c(C)cccc1Cl)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is XSIDNEUMMRUQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO5/c1-3-4-10-34-25-20(28)18-17(19(27)22(25)29-21-11(2)6-5-7-12(21)26)23(32)15-13(30)8-9-14(31)16(15)24(18)33/h5-9,29-31H,3-4,10H2,1-2H3.
What are the key properties of 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione?
2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 487.89 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 18970561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).