(4-nitrophenyl) 3,4,5-tripentoxybenzoate

C28H39NO7 — CID 102448491

IUPAC(4-nitrophenyl) 3,4,5-tripentoxybenzoate
SMILESCCCCCOc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(OCCCCC)c1OCCCCC
InChIInChI=1S/C28H39NO7/c1-4-7-10-17-33-25-20-22(28(30)36-24-15-13-23(14-16-24)29(31)32)21-26(34-18-11-8-5-2)27(25)35-19-12-9-6-3/h13-16,20-21H,4-12,17-19H2,1-3H3
InChIKeyFLLMCPAVPZTANZ-UHFFFAOYSA-N
MW501.62 g/mol
LogP7.52
Rot. Bonds18

About (4-nitrophenyl) 3,4,5-tripentoxybenzoate

(4-nitrophenyl) 3,4,5-tripentoxybenzoate (PubChem CID 102448491) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is (4-nitrophenyl) 3,4,5-tripentoxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3,4,5-tripentoxybenzoate
PubChem CID102448491
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name(4-nitrophenyl) 3,4,5-tripentoxybenzoate
SMILESCCCCCOc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(OCCCCC)c1OCCCCC
InChIInChI=1S/C28H39NO7/c1-4-7-10-17-33-25-20-22(28(30)36-24-15-13-23(14-16-24)29(31)32)21-26(34-18-11-8-5-2)27(25)35-19-12-9-6-3/h13-16,20-21H,4-12,17-19H2,1-3H3
InChIKeyFLLMCPAVPZTANZ-UHFFFAOYSA-N
XLogP7.52
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
CID 100970376
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
CID 102491953
decyl (4-nitrophenyl) carbonate
CID 139808256
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3,4,5-tripentoxybenzoate?
The IUPAC name of (4-nitrophenyl) 3,4,5-tripentoxybenzoate (CID 102448491) is (4-nitrophenyl) 3,4,5-tripentoxybenzoate.
What is the SMILES notation for (4-nitrophenyl) 3,4,5-tripentoxybenzoate?
The canonical SMILES for (4-nitrophenyl) 3,4,5-tripentoxybenzoate is CCCCCOc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(OCCCCC)c1OCCCCC.
What is the InChIKey of (4-nitrophenyl) 3,4,5-tripentoxybenzoate?
The InChIKey is FLLMCPAVPZTANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7/c1-4-7-10-17-33-25-20-22(28(30)36-24-15-13-23(14-16-24)29(31)32)21-26(34-18-11-8-5-2)27(25)35-19-12-9-6-3/h13-16,20-21H,4-12,17-19H2,1-3H3.
What are the key properties of (4-nitrophenyl) 3,4,5-tripentoxybenzoate?
(4-nitrophenyl) 3,4,5-tripentoxybenzoate has a molecular weight of 501.62 g/mol, XLogP of 7.52, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3,4,5-tripentoxybenzoate is sourced from PubChem (CID 102448491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).