2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate

C28H31N3O14 — CID 167559334

IUPAC2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(OC)c([N+](=O)[O-])c1.COc1ccc(CC(=O)O)cc1[N+](=O)[O-].COc1ccc(CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5.C9H9NO5.C9H11NO4/c1-15-9-4-3-7(6-10(12)16-2)5-8(9)11(13)14;1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14;1-14-9-3-2-7(4-5-11)6-8(9)10(12)13/h3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);2-3,6,11H,4-5H2,1H3
InChIKeyDLCPFBZSFBVUQN-UHFFFAOYSA-N
MW633.56 g/mol
LogP3.69
Rot. Bonds12

About 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate

2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate (PubChem CID 167559334) has the molecular formula C28H31N3O14 and a molecular weight of 633.56 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate.

Molecular Properties

Compound Name2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
PubChem CID167559334
Molecular FormulaC28H31N3O14
Molecular Weight633.56 g/mol
Exact Mass633.18
IUPAC Name2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(OC)c([N+](=O)[O-])c1.COc1ccc(CC(=O)O)cc1[N+](=O)[O-].COc1ccc(CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5.C9H9NO5.C9H11NO4/c1-15-9-4-3-7(6-10(12)16-2)5-8(9)11(13)14;1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14;1-14-9-3-2-7(4-5-11)6-8(9)10(12)13/h3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);2-3,6,11H,4-5H2,1H3
InChIKeyDLCPFBZSFBVUQN-UHFFFAOYSA-N
XLogP3.69
TPSA240.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate?
The IUPAC name of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate (CID 167559334) is 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate.
What is the SMILES notation for 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate?
The canonical SMILES for 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate is COC(=O)Cc1ccc(OC)c([N+](=O)[O-])c1.COc1ccc(CC(=O)O)cc1[N+](=O)[O-].COc1ccc(CCO)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate?
The InChIKey is DLCPFBZSFBVUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C9H9NO5.C9H11NO4/c1-15-9-4-3-7(6-10(12)16-2)5-8(9)11(13)14;1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14;1-14-9-3-2-7(4-5-11)6-8(9)10(12)13/h3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);2-3,6,11H,4-5H2,1H3.
What are the key properties of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate?
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate has a molecular weight of 633.56 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate is sourced from PubChem (CID 167559334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).