N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate

C34H38NO10P — CID 90697545

IUPACN-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H21NO4.C8H17O6P/c1-3-15(2)23(28)16-8-10-17(11-9-16)26(31)27-18-12-13-21-22(14-18)25(30)20-7-5-4-6-19(20)24(21)29;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h4-15H,3H2,1-2H3,(H,27,31);4-6H2,1-3H3,(H2,10,11,12)
InChIKeyASTQYVXIHRSZRO-UHFFFAOYSA-N
MW651.65 g/mol
LogP6.02
Rot. Bonds11

About N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate

N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate (PubChem CID 90697545) has the molecular formula C34H38NO10P and a molecular weight of 651.65 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate
PubChem CID90697545
Molecular FormulaC34H38NO10P
Molecular Weight651.65 g/mol
Exact Mass651.22
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H21NO4.C8H17O6P/c1-3-15(2)23(28)16-8-10-17(11-9-16)26(31)27-18-12-13-21-22(14-18)25(30)20-7-5-4-6-19(20)24(21)29;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h4-15H,3H2,1-2H3,(H,27,31);4-6H2,1-3H3,(H2,10,11,12)
InChIKeyASTQYVXIHRSZRO-UHFFFAOYSA-N
XLogP6.02
TPSA173.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 123606407
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide
CID 2892221
3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide
CID 3976635
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
CID 59414698
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
2,2-dimethyl-N-[4-[(2S)-2-methylbutanoyl]phenyl]propanamide
CID 97135002
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90784070
methyl 2-[[2-[4-[(9-oxofluorene-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781819

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate (CID 90697545) is N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The InChIKey is ASTQYVXIHRSZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4.C8H17O6P/c1-3-15(2)23(28)16-8-10-17(11-9-16)26(31)27-18-12-13-21-22(14-18)25(30)20-7-5-4-6-19(20)24(21)29;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h4-15H,3H2,1-2H3,(H,27,31);4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate?
N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate has a molecular weight of 651.65 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90697545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).