(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H8F7NO5 — CID 91703794

IUPAC(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1cc(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7NO5/c1-24-8-4-6(2-3-7(8)20(22)23)5-25-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
InChIKeyJYOQQFHNMLQSEM-UHFFFAOYSA-N
MW379.18 g/mol
LogP3.48
Rot. Bonds6

About (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91703794) has the molecular formula C12H8F7NO5 and a molecular weight of 379.18 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91703794
Molecular FormulaC12H8F7NO5
Molecular Weight379.18 g/mol
Exact Mass379.03
IUPAC Name(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1cc(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7NO5/c1-24-8-4-6(2-3-7(8)20(22)23)5-25-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
InChIKeyJYOQQFHNMLQSEM-UHFFFAOYSA-N
XLogP3.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
CID 10523430
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91721513
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91703794) is (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is COc1cc(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JYOQQFHNMLQSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO5/c1-24-8-4-6(2-3-7(8)20(22)23)5-25-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3.
What are the key properties of (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 379.18 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).