(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate

C19H21NO7 — CID 55340600

IUPAC(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21NO7/c1-4-5-10-26-17-8-6-13(11-18(17)25-3)19(21)27-16-9-7-14(24-2)12-15(16)20(22)23/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyOTFTXMMPMNPTQQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.01
Rot. Bonds9

About (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate

(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate (PubChem CID 55340600) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
PubChem CID55340600
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21NO7/c1-4-5-10-26-17-8-6-13(11-18(17)25-3)19(21)27-16-9-7-14(24-2)12-15(16)20(22)23/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyOTFTXMMPMNPTQQ-UHFFFAOYSA-N
XLogP4.01
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
4-butoxy-3-methoxybenzamide
CID 47102628
(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
CID 55504052
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970701

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate (CID 55340600) is (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate?
The InChIKey is OTFTXMMPMNPTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-4-5-10-26-17-8-6-13(11-18(17)25-3)19(21)27-16-9-7-14(24-2)12-15(16)20(22)23/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate?
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate has a molecular weight of 375.38 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 55340600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).