(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate

C18H19NO5 — CID 168729144

IUPAC(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2cc(C(C)C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO5/c1-12(2)14-6-9-16(19(21)22)17(11-14)24-18(20)10-13-4-7-15(23-3)8-5-13/h4-9,11-12H,10H2,1-3H3
InChIKeyWSZPDOAOPGFDEV-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.87
Rot. Bonds6

About (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate

(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate (PubChem CID 168729144) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
PubChem CID168729144
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2cc(C(C)C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO5/c1-12(2)14-6-9-16(19(21)22)17(11-14)24-18(20)10-13-4-7-15(23-3)8-5-13/h4-9,11-12H,10H2,1-3H3
InChIKeyWSZPDOAOPGFDEV-UHFFFAOYSA-N
XLogP3.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.87
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
CID 72685770
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
CID 144540108
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888

Frequently Asked Questions

What is the IUPAC name of (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate?
The IUPAC name of (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate (CID 168729144) is (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2cc(C(C)C)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate?
The InChIKey is WSZPDOAOPGFDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(2)14-6-9-16(19(21)22)17(11-14)24-18(20)10-13-4-7-15(23-3)8-5-13/h4-9,11-12H,10H2,1-3H3.
What are the key properties of (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate?
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate has a molecular weight of 329.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 168729144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).