methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate

C23H15NO5 — CID 4138390

IUPACmethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H15NO5/c1-29-23(28)14-11-9-13(10-12-14)22(27)24-18-8-4-7-17-19(18)21(26)16-6-3-2-5-15(16)20(17)25/h2-12H,1H3,(H,24,27)
InChIKeyMZTOFXHVNVHJNX-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.50
Rot. Bonds3

About methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate

methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate (PubChem CID 4138390) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
PubChem CID4138390
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Namemethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H15NO5/c1-29-23(28)14-11-9-13(10-12-14)22(27)24-18-8-4-7-17-19(18)21(26)16-6-3-2-5-15(16)20(17)25/h2-12H,1H3,(H,24,27)
InChIKeyMZTOFXHVNVHJNX-UHFFFAOYSA-N
XLogP3.50
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
CID 6144251
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 92848131
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669
N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3707397
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate (CID 4138390) is methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
The InChIKey is MZTOFXHVNVHJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c1-29-23(28)14-11-9-13(10-12-14)22(27)24-18-8-4-7-17-19(18)21(26)16-6-3-2-5-15(16)20(17)25/h2-12H,1H3,(H,24,27).
What are the key properties of methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate has a molecular weight of 385.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate is sourced from PubChem (CID 4138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).