methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate

C24H31NO5 — CID 54059652

IUPACmethyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
SMILESCCCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)OC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H31NO5/c1-4-5-6-7-8-9-10-18(2)30-23-16-15-21(17-22(23)25(27)28)19-11-13-20(14-12-19)24(26)29-3/h11-18H,4-10H2,1-3H3/t18-/m0/s1
InChIKeyLYTMYJPLYMEFGX-SFHVURJKSA-N
MW413.51 g/mol
LogP6.57
Rot. Bonds12

About methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate

methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate (PubChem CID 54059652) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
PubChem CID54059652
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namemethyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
SMILESCCCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)OC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H31NO5/c1-4-5-6-7-8-9-10-18(2)30-23-16-15-21(17-22(23)25(27)28)19-11-13-20(14-12-19)24(26)29-3/h11-18H,4-10H2,1-3H3/t18-/m0/s1
InChIKeyLYTMYJPLYMEFGX-SFHVURJKSA-N
XLogP6.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 56.57
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'}

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Related Compounds

4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
CID 59271004
3-nitro-4-octan-2-yloxyphenol
CID 18521100
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene
CID 140974293
4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
CID 20588841
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate
CID 57255951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate?
The IUPAC name of methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate (CID 54059652) is methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate is CCCCCCCC[C@H](C)Oc1ccc(-c2ccc(C(=O)OC)cc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate?
The InChIKey is LYTMYJPLYMEFGX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-5-6-7-8-9-10-18(2)30-23-16-15-21(17-22(23)25(27)28)19-11-13-20(14-12-19)24(26)29-3/h11-18H,4-10H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate?
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate has a molecular weight of 413.51 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate is sourced from PubChem (CID 54059652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).