[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate

C29H24ClNO7 — CID 14498574

IUPAC[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate
SMILESCCCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24ClNO7/c1-2-3-28(37-26-16-12-24(13-17-26)35-22-8-4-20(30)5-9-22)29(32)38-27-18-14-25(15-19-27)36-23-10-6-21(7-11-23)31(33)34/h4-19,28H,2-3H2,1H3
InChIKeyVTSRJHJAOCKWSW-UHFFFAOYSA-N
MW533.96 g/mol
LogP7.99
Rot. Bonds11

About [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate

[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate (PubChem CID 14498574) has the molecular formula C29H24ClNO7 and a molecular weight of 533.96 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate
PubChem CID14498574
Molecular FormulaC29H24ClNO7
Molecular Weight533.96 g/mol
Exact Mass533.12
IUPAC Name[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate
SMILESCCCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24ClNO7/c1-2-3-28(37-26-16-12-24(13-17-26)35-22-8-4-20(30)5-9-22)29(32)38-27-18-14-25(15-19-27)36-23-10-6-21(7-11-23)31(33)34/h4-19,28H,2-3H2,1H3
InChIKeyVTSRJHJAOCKWSW-UHFFFAOYSA-N
XLogP7.99
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate
CID 91173474
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
(2R)-2-(4-chlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 129421667
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate (CID 14498574) is [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate is CCCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate?
The InChIKey is VTSRJHJAOCKWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO7/c1-2-3-28(37-26-16-12-24(13-17-26)35-22-8-4-20(30)5-9-22)29(32)38-27-18-14-25(15-19-27)36-23-10-6-21(7-11-23)31(33)34/h4-19,28H,2-3H2,1H3.
What are the key properties of [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate?
[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate has a molecular weight of 533.96 g/mol, XLogP of 7.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate is sourced from PubChem (CID 14498574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).