2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate

C19H21NO7 — CID 169443741

IUPAC2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
SMILESCOc1ccc(C(C)OC(C)COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO7/c1-13(26-14(2)15-4-8-17(24-3)9-5-15)12-25-19(21)27-18-10-6-16(7-11-18)20(22)23/h4-11,13-14H,12H2,1-3H3
InChIKeyJBQLSYGLPPMOJN-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.29
Rot. Bonds8

About 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate

2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate (PubChem CID 169443741) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
PubChem CID169443741
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
SMILESCOc1ccc(C(C)OC(C)COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO7/c1-13(26-14(2)15-4-8-17(24-3)9-5-15)12-25-19(21)27-18-10-6-16(7-11-18)20(22)23/h4-11,13-14H,12H2,1-3H3
InChIKeyJBQLSYGLPPMOJN-UHFFFAOYSA-N
XLogP4.29
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
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

[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90147012
[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90231829
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
CID 157416698
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate (CID 169443741) is 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate is COc1ccc(C(C)OC(C)COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate?
The InChIKey is JBQLSYGLPPMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-13(26-14(2)15-4-8-17(24-3)9-5-15)12-25-19(21)27-18-10-6-16(7-11-18)20(22)23/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate?
2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate has a molecular weight of 375.38 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 169443741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).