(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate

C14H9F2NO5 — CID 8751807

IUPAC(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2NO5/c1-21-13-5-2-8(6-12(13)17(19)20)14(18)22-9-3-4-10(15)11(16)7-9/h2-7H,1H3
InChIKeyAUKBCBZCFWJRMW-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.10
Rot. Bonds4

About (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate

(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate (PubChem CID 8751807) has the molecular formula C14H9F2NO5 and a molecular weight of 309.22 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
PubChem CID8751807
Molecular FormulaC14H9F2NO5
Molecular Weight309.22 g/mol
Exact Mass309.04
IUPAC Name(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2NO5/c1-21-13-5-2-8(6-12(13)17(19)20)14(18)22-9-3-4-10(15)11(16)7-9/h2-7H,1H3
InChIKeyAUKBCBZCFWJRMW-UHFFFAOYSA-N
XLogP3.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.10
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate
CID 3971846
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate?
The IUPAC name of (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate (CID 8751807) is (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate?
The InChIKey is AUKBCBZCFWJRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO5/c1-21-13-5-2-8(6-12(13)17(19)20)14(18)22-9-3-4-10(15)11(16)7-9/h2-7H,1H3.
What are the key properties of (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate?
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate has a molecular weight of 309.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8751807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).