ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate

C29H19F2NO6S — CID 18970707

IUPACethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(F)c3c(c(F)c2Sc2ccccc2)C(=O)c2c(O)ccc(O)c2C3=O)c1
InChIInChI=1S/C29H19F2NO6S/c1-2-38-29(37)14-7-6-8-15(13-14)32-25-23(30)21-22(24(31)28(25)39-16-9-4-3-5-10-16)27(36)20-18(34)12-11-17(33)19(20)26(21)35/h3-13,32-34H,2H2,1H3
InChIKeyPQOHZKCKXSIFBM-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.22
Rot. Bonds6

About ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate

ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate (PubChem CID 18970707) has the molecular formula C29H19F2NO6S and a molecular weight of 547.54 g/mol. Its IUPAC name is ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate
PubChem CID18970707
Molecular FormulaC29H19F2NO6S
Molecular Weight547.54 g/mol
Exact Mass547.09
IUPAC Nameethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(F)c3c(c(F)c2Sc2ccccc2)C(=O)c2c(O)ccc(O)c2C3=O)c1
InChIInChI=1S/C29H19F2NO6S/c1-2-38-29(37)14-7-6-8-15(13-14)32-25-23(30)21-22(24(31)28(25)39-16-9-4-3-5-10-16)27(36)20-18(34)12-11-17(33)19(20)26(21)35/h3-13,32-34H,2H2,1H3
InChIKeyPQOHZKCKXSIFBM-UHFFFAOYSA-N
XLogP6.22
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate (CID 18970707) is ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2c(F)c3c(c(F)c2Sc2ccccc2)C(=O)c2c(O)ccc(O)c2C3=O)c1.
What is the InChIKey of ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate?
The InChIKey is PQOHZKCKXSIFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2NO6S/c1-2-38-29(37)14-7-6-8-15(13-14)32-25-23(30)21-22(24(31)28(25)39-16-9-4-3-5-10-16)27(36)20-18(34)12-11-17(33)19(20)26(21)35/h3-13,32-34H,2H2,1H3.
What are the key properties of ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate?
ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate has a molecular weight of 547.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate is sourced from PubChem (CID 18970707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).