methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate

C17H17NO6 — CID 164723752

IUPACmethyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO6/c1-22-16-9-12(10-17(19)23-2)7-8-15(16)24-11-13-5-3-4-6-14(13)18(20)21/h3-9H,10-11H2,1-2H3
InChIKeyGRKSXZLKXVSMFT-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate

methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate (PubChem CID 164723752) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
PubChem CID164723752
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO6/c1-22-16-9-12(10-17(19)23-2)7-8-15(16)24-11-13-5-3-4-6-14(13)18(20)21/h3-9H,10-11H2,1-2H3
InChIKeyGRKSXZLKXVSMFT-UHFFFAOYSA-N
XLogP2.90
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723754
(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667161
methyl 2-(2-nitrophenyl)acetate
CID 520464
3-methoxy-4-[(2-nitrophenyl)methoxy]benzenecarboximidamide
CID 82253849
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
1-chloro-4,5-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 118967411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate (CID 164723752) is methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
The InChIKey is GRKSXZLKXVSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-16-9-12(10-17(19)23-2)7-8-15(16)24-11-13-5-3-4-6-14(13)18(20)21/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate has a molecular weight of 331.32 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 164723752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).