2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate

C30H31NO4S — CID 90068738

IUPAC2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc(Sc2ccc(C)cc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H31NO4S/c1-4-6-9-19(5-2)17-35-30(34)23-16-24(36-20-14-12-18(3)13-15-20)25-26(27(23)31)29(33)22-11-8-7-10-21(22)28(25)32/h7-8,10-16,19H,4-6,9,17,31H2,1-3H3
InChIKeyIVSIMHLLMWEEHZ-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.88
Rot. Bonds9

About 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate

2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 90068738) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID90068738
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc(Sc2ccc(C)cc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H31NO4S/c1-4-6-9-19(5-2)17-35-30(34)23-16-24(36-20-14-12-18(3)13-15-20)25-26(27(23)31)29(33)22-11-8-7-10-21(22)28(25)32/h7-8,10-16,19H,4-6,9,17,31H2,1-3H3
InChIKeyIVSIMHLLMWEEHZ-UHFFFAOYSA-N
XLogP6.88
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate (CID 90068738) is 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate is CCCCC(CC)COC(=O)c1cc(Sc2ccc(C)cc2)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is IVSIMHLLMWEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-4-6-9-19(5-2)17-35-30(34)23-16-24(36-20-14-12-18(3)13-15-20)25-26(27(23)31)29(33)22-11-8-7-10-21(22)28(25)32/h7-8,10-16,19H,4-6,9,17,31H2,1-3H3.
What are the key properties of 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate?
2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 90068738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).