[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate

C26H25NO8 — CID 170667713

IUPAC[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
SMILESCCCCCOc1cc(OC)ccc1C(=O)Oc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25NO8/c1-3-4-5-16-33-24-17-22(32-2)14-15-23(24)26(29)35-20-10-6-18(7-11-20)25(28)34-21-12-8-19(9-13-21)27(30)31/h6-15,17H,3-5,16H2,1-2H3
InChIKeyVDGGMPUZKWCEDD-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.61
Rot. Bonds11

About [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate

[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate (PubChem CID 170667713) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
PubChem CID170667713
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
SMILESCCCCCOc1cc(OC)ccc1C(=O)Oc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25NO8/c1-3-4-5-16-33-24-17-22(32-2)14-15-23(24)26(29)35-20-10-6-18(7-11-20)25(28)34-21-12-8-19(9-13-21)27(30)31/h6-15,17H,3-5,16H2,1-2H3
InChIKeyVDGGMPUZKWCEDD-UHFFFAOYSA-N
XLogP5.61
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate
CID 178094541
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(4-nitrophenyl) 4-amino-2-propoxybenzoate
CID 178094574
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate?
The IUPAC name of [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate (CID 170667713) is [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate.
What is the SMILES notation for [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate?
The canonical SMILES for [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate is CCCCCOc1cc(OC)ccc1C(=O)Oc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate?
The InChIKey is VDGGMPUZKWCEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8/c1-3-4-5-16-33-24-17-22(32-2)14-15-23(24)26(29)35-20-10-6-18(7-11-20)25(28)34-21-12-8-19(9-13-21)27(30)31/h6-15,17H,3-5,16H2,1-2H3.
What are the key properties of [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate?
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate has a molecular weight of 479.49 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate is sourced from PubChem (CID 170667713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).