methyl 3-(4-butoxyanilino)-4-nitrobenzoate

C18H20N2O5 — CID 90371362

IUPACmethyl 3-(4-butoxyanilino)-4-nitrobenzoate
SMILESCCCCOc1ccc(Nc2cc(C(=O)OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O5/c1-3-4-11-25-15-8-6-14(7-9-15)19-16-12-13(18(21)24-2)5-10-17(16)20(22)23/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyRUQRSVHDIZZGGX-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.30
Rot. Bonds8

About methyl 3-(4-butoxyanilino)-4-nitrobenzoate

methyl 3-(4-butoxyanilino)-4-nitrobenzoate (PubChem CID 90371362) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 3-(4-butoxyanilino)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-butoxyanilino)-4-nitrobenzoate
PubChem CID90371362
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 3-(4-butoxyanilino)-4-nitrobenzoate
SMILESCCCCOc1ccc(Nc2cc(C(=O)OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O5/c1-3-4-11-25-15-8-6-14(7-9-15)19-16-12-13(18(21)24-2)5-10-17(16)20(22)23/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyRUQRSVHDIZZGGX-UHFFFAOYSA-N
XLogP4.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 115587323
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CID 66786483
4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050202
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
methyl 4-[3-(4-nitroanilino)propoxy]benzoate
CID 14882823
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butoxyanilino)-4-nitrobenzoate?
The IUPAC name of methyl 3-(4-butoxyanilino)-4-nitrobenzoate (CID 90371362) is methyl 3-(4-butoxyanilino)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-butoxyanilino)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(4-butoxyanilino)-4-nitrobenzoate is CCCCOc1ccc(Nc2cc(C(=O)OC)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(4-butoxyanilino)-4-nitrobenzoate?
The InChIKey is RUQRSVHDIZZGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-4-11-25-15-8-6-14(7-9-15)19-16-12-13(18(21)24-2)5-10-17(16)20(22)23/h5-10,12,19H,3-4,11H2,1-2H3.
What are the key properties of methyl 3-(4-butoxyanilino)-4-nitrobenzoate?
methyl 3-(4-butoxyanilino)-4-nitrobenzoate has a molecular weight of 344.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butoxyanilino)-4-nitrobenzoate is sourced from PubChem (CID 90371362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).