1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene

C28H31Cl4N3O11 — CID 157107191

IUPAC1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene
SMILESCCCCOc1cc(OC)c(Cl)cc1[N+](=O)[O-].CCOc1cc(OC)c(Cl)cc1[N+](=O)[O-].COc1c(Cl)cc([N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C11H14ClNO4.C9H10ClNO4.C8H7Cl2NO3/c1-3-4-5-17-11-7-10(16-2)8(12)6-9(11)13(14)15;1-3-15-9-5-8(14-2)6(10)4-7(9)11(12)13;1-4-6(11(12)13)3-5(9)8(14-2)7(4)10/h6-7H,3-5H2,1-2H3;4-5H,3H2,1-2H3;3H,1-2H3
InChIKeyAGKUWCXXYAKTJJ-UHFFFAOYSA-N
MW727.38 g/mol
LogP9.31
Rot. Bonds12

About 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene

1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene (PubChem CID 157107191) has the molecular formula C28H31Cl4N3O11 and a molecular weight of 727.38 g/mol. Its IUPAC name is 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene
PubChem CID157107191
Molecular FormulaC28H31Cl4N3O11
Molecular Weight727.38 g/mol
Exact Mass725.07
IUPAC Name1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene
SMILESCCCCOc1cc(OC)c(Cl)cc1[N+](=O)[O-].CCOc1cc(OC)c(Cl)cc1[N+](=O)[O-].COc1c(Cl)cc([N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C11H14ClNO4.C9H10ClNO4.C8H7Cl2NO3/c1-3-4-5-17-11-7-10(16-2)8(12)6-9(11)13(14)15;1-3-15-9-5-8(14-2)6(10)4-7(9)11(12)13;1-4-6(11(12)13)3-5(9)8(14-2)7(4)10/h6-7H,3-5H2,1-2H3;4-5H,3H2,1-2H3;3H,1-2H3
InChIKeyAGKUWCXXYAKTJJ-UHFFFAOYSA-N
XLogP9.31
TPSA175.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.38
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
CID 174611948
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
4-butoxy-5-chloro-2-methoxyaniline
CID 131848144
4-chloro-7-ethoxy-6-nitroquinazoline
CID 86727276

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene?
The IUPAC name of 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene (CID 157107191) is 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene is CCCCOc1cc(OC)c(Cl)cc1[N+](=O)[O-].CCOc1cc(OC)c(Cl)cc1[N+](=O)[O-].COc1c(Cl)cc([N+](=O)[O-])c(C)c1Cl.
What is the InChIKey of 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene?
The InChIKey is AGKUWCXXYAKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4.C9H10ClNO4.C8H7Cl2NO3/c1-3-4-5-17-11-7-10(16-2)8(12)6-9(11)13(14)15;1-3-15-9-5-8(14-2)6(10)4-7(9)11(12)13;1-4-6(11(12)13)3-5(9)8(14-2)7(4)10/h6-7H,3-5H2,1-2H3;4-5H,3H2,1-2H3;3H,1-2H3.
What are the key properties of 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene?
1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene has a molecular weight of 727.38 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene is sourced from PubChem (CID 157107191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).