4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

C13H17NO7 — CID 3437287

IUPAC4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(C(C)O)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyDUIJUTBRRZCWRD-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.90
Rot. Bonds8

About 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid (PubChem CID 3437287) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
PubChem CID3437287
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(C(C)O)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyDUIJUTBRRZCWRD-UHFFFAOYSA-N
XLogP1.90
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,5-Dimethoxy-2-nitro-phenyl)-acetic acid
CID 270941
6-Nitroveratryl alcohol
CID 66097
4,5-Dimethoxy-2-nitrobenzoic acid
CID 78690
4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid
CID 10859633
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol
CID 2754046
Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
6-Nitro-1,3-benzodioxole-5-methanol
CID 519111
4,5-Dimethoxy-2-nitrocinnamic acid
CID 735832
((Nitroveratryl)oxy)chlorocarbamate
CID 3084878
(1S)-2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 145966615
3-{2-nitro-4,5-dimethoxybenzylidene}-5-methyldihydro-2(3H)-furanone
CID 6019269
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol
CID 138396378

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid (CID 3437287) is 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid is COc1cc(C(C)O)c([N+](=O)[O-])cc1OCCCC(=O)O.
What is the InChIKey of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
The InChIKey is DUIJUTBRRZCWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid?
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid has a molecular weight of 299.28 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 3437287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).