2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid

C18H15NO9 — CID 175556752

IUPAC2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO9/c20-16(21)9-15(17(22)23)12-3-1-11(2-4-12)10-27-18(24)28-14-7-5-13(6-8-14)19(25)26/h1-8,15H,9-10H2,(H,20,21)(H,22,23)
InChIKeyOREOHLFQRZKMQE-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.95
Rot. Bonds8

About 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid

2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid (PubChem CID 175556752) has the molecular formula C18H15NO9 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
PubChem CID175556752
Molecular FormulaC18H15NO9
Molecular Weight389.32 g/mol
Exact Mass389.07
IUPAC Name2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO9/c20-16(21)9-15(17(22)23)12-3-1-11(2-4-12)10-27-18(24)28-14-7-5-13(6-8-14)19(25)26/h1-8,15H,9-10H2,(H,20,21)(H,22,23)
InChIKeyOREOHLFQRZKMQE-UHFFFAOYSA-N
XLogP2.95
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
CID 58862356
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid?
The IUPAC name of 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid (CID 175556752) is 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid.
What is the SMILES notation for 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid?
The canonical SMILES for 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid is O=C(O)CC(C(=O)O)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid?
The InChIKey is OREOHLFQRZKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO9/c20-16(21)9-15(17(22)23)12-3-1-11(2-4-12)10-27-18(24)28-14-7-5-13(6-8-14)19(25)26/h1-8,15H,9-10H2,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid?
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid has a molecular weight of 389.32 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid is sourced from PubChem (CID 175556752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).