2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene

C17H17Cl2NO4 — CID 25180784

IUPAC2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
SMILESCCC(C)c1cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1OC
InChIInChI=1S/C17H17Cl2NO4/c1-4-10(2)13-9-12(5-6-16(13)23-3)24-17-14(18)7-11(20(21)22)8-15(17)19/h5-10H,4H2,1-3H3
InChIKeyBZJVSOHEQLCEBB-UHFFFAOYSA-N
MW370.23 g/mol
LogP6.22
Rot. Bonds6

About 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene

2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene (PubChem CID 25180784) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
PubChem CID25180784
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Name2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
SMILESCCC(C)c1cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1OC
InChIInChI=1S/C17H17Cl2NO4/c1-4-10(2)13-9-12(5-6-16(13)23-3)24-17-14(18)7-11(20(21)22)8-15(17)19/h5-10H,4H2,1-3H3
InChIKeyBZJVSOHEQLCEBB-UHFFFAOYSA-N
XLogP6.22
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.23
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
CID 22344879
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
CID 91056227
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
(2,6-dichloro-4-nitrophenyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 54523915
5-(2,6-dichloro-4-nitrophenoxy)-1-methyl-3-propan-2-ylpyridin-2-one
CID 164765740
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene (CID 25180784) is 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene is CCC(C)c1cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1OC.
What is the InChIKey of 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
The InChIKey is BZJVSOHEQLCEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c1-4-10(2)13-9-12(5-6-16(13)23-3)24-17-14(18)7-11(20(21)22)8-15(17)19/h5-10H,4H2,1-3H3.
What are the key properties of 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene has a molecular weight of 370.23 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 25180784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).