[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C31H22N2O7 — CID 16618617

IUPAC[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C31H22N2O7/c1-39-21-15-13-20(14-16-21)33-30(37)18-9-11-19(12-10-18)32-26(34)17-40-31(38)25-8-4-7-24-27(25)29(36)23-6-3-2-5-22(23)28(24)35/h2-16H,17H2,1H3,(H,32,34)(H,33,37)
InChIKeyDHCPBQUENKBDDE-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.52
Rot. Bonds7

About [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 16618617) has the molecular formula C31H22N2O7 and a molecular weight of 534.52 g/mol. Its IUPAC name is [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID16618617
Molecular FormulaC31H22N2O7
Molecular Weight534.52 g/mol
Exact Mass534.14
IUPAC Name[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C31H22N2O7/c1-39-21-15-13-20(14-16-21)33-30(37)18-9-11-19(12-10-18)32-26(34)17-40-31(38)25-8-4-7-24-27(25)29(36)23-6-3-2-5-22(23)28(24)35/h2-16H,17H2,1H3,(H,32,34)(H,33,37)
InChIKeyDHCPBQUENKBDDE-UHFFFAOYSA-N
XLogP4.52
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8701813
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2335269
[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075546
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2710766

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 16618617) is [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1.
What is the InChIKey of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is DHCPBQUENKBDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O7/c1-39-21-15-13-20(14-16-21)33-30(37)18-9-11-19(12-10-18)32-26(34)17-40-31(38)25-8-4-7-24-27(25)29(36)23-6-3-2-5-22(23)28(24)35/h2-16H,17H2,1H3,(H,32,34)(H,33,37).
What are the key properties of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 534.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 16618617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).