(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate

C28H29NO8 — CID 43833866

IUPAC(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(O)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C28H29NO8/c1-2-3-4-5-6-17-35-23-13-9-21(10-14-23)27(31)37-24-15-16-26(30)25(18-24)28(32)36-19-20-7-11-22(12-8-20)29(33)34/h7-16,18,30H,2-6,17,19H2,1H3
InChIKeyMPRBZLYTNQNZKT-UHFFFAOYSA-N
MW507.54 g/mol
LogP6.23
Rot. Bonds13

About (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate

(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate (PubChem CID 43833866) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
PubChem CID43833866
Molecular FormulaC28H29NO8
Molecular Weight507.54 g/mol
Exact Mass507.19
IUPAC Name(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(O)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C28H29NO8/c1-2-3-4-5-6-17-35-23-13-9-21(10-14-23)27(31)37-24-15-16-26(30)25(18-24)28(32)36-19-20-7-11-22(12-8-20)29(33)34/h7-16,18,30H,2-6,17,19H2,1H3
InChIKeyMPRBZLYTNQNZKT-UHFFFAOYSA-N
XLogP6.23
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
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

(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
CID 43836098
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate
CID 102441481
1-nitro-4-octadecoxybenzene
CID 4258205
[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
CID 101229597
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate?
The IUPAC name of (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate (CID 43833866) is (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(O)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate?
The InChIKey is MPRBZLYTNQNZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO8/c1-2-3-4-5-6-17-35-23-13-9-21(10-14-23)27(31)37-24-15-16-26(30)25(18-24)28(32)36-19-20-7-11-22(12-8-20)29(33)34/h7-16,18,30H,2-6,17,19H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate?
(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate has a molecular weight of 507.54 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate is sourced from PubChem (CID 43833866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).