(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate

C16H14FNO5 — CID 8667161

IUPAC(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO5/c1-22-15-7-6-11(8-13(15)17)9-16(19)23-10-12-4-2-3-5-14(12)18(20)21/h2-8H,9-10H2,1H3
InChIKeyPWDIYVSWBPVVTN-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.03
Rot. Bonds6

About (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate

(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667161) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667161
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO5/c1-22-15-7-6-11(8-13(15)17)9-16(19)23-10-12-4-2-3-5-14(12)18(20)21/h2-8H,9-10H2,1H3
InChIKeyPWDIYVSWBPVVTN-UHFFFAOYSA-N
XLogP3.03
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.03
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'}

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723754
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46511422
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667297
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678276
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 9349371
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609834
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667161) is (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCc2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is PWDIYVSWBPVVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-22-15-7-6-11(8-13(15)17)9-16(19)23-10-12-4-2-3-5-14(12)18(20)21/h2-8H,9-10H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 319.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).