butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate

C21H24N2O7 — CID 7984416

IUPACbutyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C21H24N2O7/c1-4-5-12-29-21(25)15-6-9-17(10-7-15)30-14(2)20(24)22-18-13-16(23(26)27)8-11-19(18)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyTWPWEQHKGNXVGW-AWEZNQCLSA-N
MW416.43 g/mol
LogP3.97
Rot. Bonds10

About butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate

butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 7984416) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namebutyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID7984416
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namebutyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C21H24N2O7/c1-4-5-12-29-21(25)15-6-9-17(10-7-15)30-14(2)20(24)22-18-13-16(23(26)27)8-11-19(18)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyTWPWEQHKGNXVGW-AWEZNQCLSA-N
XLogP3.97
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-2-(4-acetylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7763707
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632230
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
(2S)-2-(4-acetylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7763855
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
CID 108514685

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate (CID 7984416) is butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate is CCCCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is TWPWEQHKGNXVGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-5-12-29-21(25)15-6-9-17(10-7-15)30-14(2)20(24)22-18-13-16(23(26)27)8-11-19(18)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate?
butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 416.43 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 7984416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).