(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate

C19H21NO5 — CID 55770633

IUPAC(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
SMILESCOc1ccc(OC(=O)CCc2ccc(C(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO5/c1-13(2)15-7-4-14(5-8-15)6-11-19(21)25-18-10-9-16(24-3)12-17(18)20(22)23/h4-5,7-10,12-13H,6,11H2,1-3H3
InChIKeyIVVHDVLOSRGZFM-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.26
Rot. Bonds7

About (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate

(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate (PubChem CID 55770633) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
PubChem CID55770633
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
SMILESCOc1ccc(OC(=O)CCc2ccc(C(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO5/c1-13(2)15-7-4-14(5-8-15)6-11-19(21)25-18-10-9-16(24-3)12-17(18)20(22)23/h4-5,7-10,12-13H,6,11H2,1-3H3
InChIKeyIVVHDVLOSRGZFM-UHFFFAOYSA-N
XLogP4.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.26
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-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
CID 168729144
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221605
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
CID 107086703
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
N-(4-methoxy-2-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2915919
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate (CID 55770633) is (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate is COc1ccc(OC(=O)CCc2ccc(C(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is IVVHDVLOSRGZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13(2)15-7-4-14(5-8-15)6-11-19(21)25-18-10-9-16(24-3)12-17(18)20(22)23/h4-5,7-10,12-13H,6,11H2,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate?
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 343.38 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 55770633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).