propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate

C18H19NO5 — CID 19603840

IUPACpropan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
SMILESCC(C)OC(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19NO5/c1-13(2)24-18(20)11-15-10-16(8-9-17(15)19(21)22)23-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyKGSCHAPVBFJMRR-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.67
Rot. Bonds7

About propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate

propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate (PubChem CID 19603840) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
PubChem CID19603840
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namepropan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
SMILESCC(C)OC(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19NO5/c1-13(2)24-18(20)11-15-10-16(8-9-17(15)19(21)22)23-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyKGSCHAPVBFJMRR-UHFFFAOYSA-N
XLogP3.67
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
CID 70298417
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate?
The IUPAC name of propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate (CID 19603840) is propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate?
The canonical SMILES for propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate is CC(C)OC(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate?
The InChIKey is KGSCHAPVBFJMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-13(2)24-18(20)11-15-10-16(8-9-17(15)19(21)22)23-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate?
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate has a molecular weight of 329.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 19603840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).