butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate

C33H36FNO8 — CID 139891422

IUPACbutyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate
SMILESCCCCOC(=O)c1cccc(Nc2c(F)c3c(c(OCCCC)c2OCCCC)C(=O)c2c(O)ccc(O)c2C3=O)c1
InChIInChI=1S/C33H36FNO8/c1-4-7-15-41-31-26-25(29(38)23-21(36)13-14-22(37)24(23)30(26)39)27(34)28(32(31)42-16-8-5-2)35-20-12-10-11-19(18-20)33(40)43-17-9-6-3/h10-14,18,35-37H,4-9,15-17H2,1-3H3
InChIKeyUAMAREPGDKZRQJ-UHFFFAOYSA-N
MW593.65 g/mol
LogP7.07
Rot. Bonds14

About butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate

butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate (PubChem CID 139891422) has the molecular formula C33H36FNO8 and a molecular weight of 593.65 g/mol. Its IUPAC name is butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate
PubChem CID139891422
Molecular FormulaC33H36FNO8
Molecular Weight593.65 g/mol
Exact Mass593.24
IUPAC Namebutyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate
SMILESCCCCOC(=O)c1cccc(Nc2c(F)c3c(c(OCCCC)c2OCCCC)C(=O)c2c(O)ccc(O)c2C3=O)c1
InChIInChI=1S/C33H36FNO8/c1-4-7-15-41-31-26-25(29(38)23-21(36)13-14-22(37)24(23)30(26)39)27(34)28(32(31)42-16-8-5-2)35-20-12-10-11-19(18-20)33(40)43-17-9-6-3/h10-14,18,35-37H,4-9,15-17H2,1-3H3
InChIKeyUAMAREPGDKZRQJ-UHFFFAOYSA-N
XLogP7.07
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate with MolForge

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Related Compounds

ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate
CID 18970707
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
butyl 3-(2-aminoethylsulfamoylamino)benzoate
CID 84761011
3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
CID 7418041
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate?
The IUPAC name of butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate (CID 139891422) is butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate.
What is the SMILES notation for butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate?
The canonical SMILES for butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate is CCCCOC(=O)c1cccc(Nc2c(F)c3c(c(OCCCC)c2OCCCC)C(=O)c2c(O)ccc(O)c2C3=O)c1.
What is the InChIKey of butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate?
The InChIKey is UAMAREPGDKZRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNO8/c1-4-7-15-41-31-26-25(29(38)23-21(36)13-14-22(37)24(23)30(26)39)27(34)28(32(31)42-16-8-5-2)35-20-12-10-11-19(18-20)33(40)43-17-9-6-3/h10-14,18,35-37H,4-9,15-17H2,1-3H3.
What are the key properties of butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate?
butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate has a molecular weight of 593.65 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3,4-dibutoxy-1-fluoro-5,8-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzoate is sourced from PubChem (CID 139891422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).