[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C25H18ClNO6 — CID 4181401

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H18ClNO6/c1-32-15-8-6-14(7-9-15)12-27-20(28)13-33-25(31)19-11-10-18-21(22(19)26)24(30)17-5-3-2-4-16(17)23(18)29/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyFRRZENJDJIDXLT-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.60
Rot. Bonds6

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4181401) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4181401
Molecular FormulaC25H18ClNO6
Molecular Weight463.87 g/mol
Exact Mass463.08
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H18ClNO6/c1-32-15-8-6-14(7-9-15)12-27-20(28)13-33-25(31)19-11-10-18-21(22(19)26)24(30)17-5-3-2-4-16(17)23(18)29/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyFRRZENJDJIDXLT-UHFFFAOYSA-N
XLogP3.60
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 9018368
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 2587645
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 16618617
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55313632

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 4181401) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is FRRZENJDJIDXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO6/c1-32-15-8-6-14(7-9-15)12-27-20(28)13-33-25(31)19-11-10-18-21(22(19)26)24(30)17-5-3-2-4-16(17)23(18)29/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 463.87 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4181401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).