(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate

C22H19NO6 — CID 2454256

IUPAC(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19NO6/c1-27-21-13-18(9-12-20(21)28-14-16-5-3-2-4-6-16)22(24)29-15-17-7-10-19(11-8-17)23(25)26/h2-13H,14-15H2,1H3
InChIKeyKOMTXYNHJAWGRH-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.54
Rot. Bonds8

About (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate

(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 2454256) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
PubChem CID2454256
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19NO6/c1-27-21-13-18(9-12-20(21)28-14-16-5-3-2-4-6-16)22(24)29-15-17-7-10-19(11-8-17)23(25)26/h2-13H,14-15H2,1H3
InChIKeyKOMTXYNHJAWGRH-UHFFFAOYSA-N
XLogP4.54
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960602
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate (CID 2454256) is (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is KOMTXYNHJAWGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-27-21-13-18(9-12-20(21)28-14-16-5-3-2-4-6-16)22(24)29-15-17-7-10-19(11-8-17)23(25)26/h2-13H,14-15H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate?
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 393.40 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 2454256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).