methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate

C21H15ClN2O5 — CID 66628033

IUPACmethyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)c2ccc(Nc3ccc(Cl)cc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H15ClN2O5/c1-29-21(26)15-10-14(11-19(12-15)24(27)28)20(25)13-2-6-17(7-3-13)23-18-8-4-16(22)5-9-18/h2-12,23H,1H3
InChIKeyXFTQSZBXQLZLCJ-UHFFFAOYSA-N
MW410.81 g/mol
LogP5.01
Rot. Bonds6

About methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate

methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate (PubChem CID 66628033) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
PubChem CID66628033
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Namemethyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)c2ccc(Nc3ccc(Cl)cc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H15ClN2O5/c1-29-21(26)15-10-14(11-19(12-15)24(27)28)20(25)13-2-6-17(7-3-13)23-18-8-4-16(22)5-9-18/h2-12,23H,1H3
InChIKeyXFTQSZBXQLZLCJ-UHFFFAOYSA-N
XLogP5.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.81
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
CID 57303879
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
CID 9258815
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate (CID 66628033) is methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)c2ccc(Nc3ccc(Cl)cc3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate?
The InChIKey is XFTQSZBXQLZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c1-29-21(26)15-10-14(11-19(12-15)24(27)28)20(25)13-2-6-17(7-3-13)23-18-8-4-16(22)5-9-18/h2-12,23H,1H3.
What are the key properties of methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate?
methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate has a molecular weight of 410.81 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate is sourced from PubChem (CID 66628033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).