4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate

C19H21NO6 — CID 15358066

IUPAC4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
SMILESCOc1ccc(COCCCCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO6/c1-24-18-10-4-15(5-11-18)14-25-12-2-3-13-26-19(21)16-6-8-17(9-7-16)20(22)23/h4-11H,2-3,12-14H2,1H3
InChIKeyVSSOVIRFRIHVLV-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.76
Rot. Bonds10

About 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate

4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate (PubChem CID 15358066) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
PubChem CID15358066
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
SMILESCOc1ccc(COCCCCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO6/c1-24-18-10-4-15(5-11-18)14-25-12-2-3-13-26-19(21)16-6-8-17(9-7-16)20(22)23/h4-11H,2-3,12-14H2,1H3
InChIKeyVSSOVIRFRIHVLV-UHFFFAOYSA-N
XLogP3.76
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
2-butoxyethyl 4-nitrobenzoate
CID 3018330
4-iodobutyl 4-nitrobenzoate
CID 11416781
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
icosyl 4-methoxybenzoate
CID 71438594
5-bromopentyl 4-methoxybenzoate
CID 164687331
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate?
The IUPAC name of 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate (CID 15358066) is 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate.
What is the SMILES notation for 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate?
The canonical SMILES for 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate is COc1ccc(COCCCCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate?
The InChIKey is VSSOVIRFRIHVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-18-10-4-15(5-11-18)14-25-12-2-3-13-26-19(21)16-6-8-17(9-7-16)20(22)23/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate?
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate has a molecular weight of 359.38 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate is sourced from PubChem (CID 15358066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).