[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate

C21H25NO5 — CID 54374222

IUPAC[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
SMILESCCCCCC[C@H](C)Oc1ccc(OC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25NO5/c1-3-4-5-7-10-16(2)26-20-14-13-18(15-19(20)22(24)25)27-21(23)17-11-8-6-9-12-17/h6,8-9,11-16H,3-5,7,10H2,1-2H3/t16-/m0/s1
InChIKeyUVIPMTWEVYNBDO-INIZCTEOSA-N
MW371.43 g/mol
LogP5.55
Rot. Bonds10

About [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate

[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate (PubChem CID 54374222) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate.

Molecular Properties

Compound Name[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
PubChem CID54374222
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
SMILESCCCCCC[C@H](C)Oc1ccc(OC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25NO5/c1-3-4-5-7-10-16(2)26-20-14-13-18(15-19(20)22(24)25)27-21(23)17-11-8-6-9-12-17/h6,8-9,11-16H,3-5,7,10H2,1-2H3/t16-/m0/s1
InChIKeyUVIPMTWEVYNBDO-INIZCTEOSA-N
XLogP5.55
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
3-nitro-4-octan-2-yloxyphenol
CID 18521100
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
CID 59271004
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate?
The IUPAC name of [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate (CID 54374222) is [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate.
What is the SMILES notation for [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate?
The canonical SMILES for [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate is CCCCCC[C@H](C)Oc1ccc(OC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate?
The InChIKey is UVIPMTWEVYNBDO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-4-5-7-10-16(2)26-20-14-13-18(15-19(20)22(24)25)27-21(23)17-11-8-6-9-12-17/h6,8-9,11-16H,3-5,7,10H2,1-2H3/t16-/m0/s1.
What are the key properties of [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate?
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate has a molecular weight of 371.43 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate is sourced from PubChem (CID 54374222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).