[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate

C35H41NO6 — CID 11103778

IUPAC[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@@H](C)CCC=C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C35H41NO6/c1-4-6-8-9-10-11-12-13-25-40-31-21-19-29(20-22-31)28-15-17-30(18-16-28)35(37)42-32-23-24-34(33(26-32)36(38)39)41-27(3)14-7-5-2/h4-5,15-24,26-27H,1-2,6-14,25H2,3H3/t27-/m0/s1
InChIKeyJMRMTKGXHVKRNT-MHZLTWQESA-N
MW571.71 g/mol
LogP9.51
Rot. Bonds19

About [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate

[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate (PubChem CID 11103778) has the molecular formula C35H41NO6 and a molecular weight of 571.71 g/mol. Its IUPAC name is [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
PubChem CID11103778
Molecular FormulaC35H41NO6
Molecular Weight571.71 g/mol
Exact Mass571.29
IUPAC Name[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@@H](C)CCC=C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C35H41NO6/c1-4-6-8-9-10-11-12-13-25-40-31-21-19-29(20-22-31)28-15-17-30(18-16-28)35(37)42-32-23-24-34(33(26-32)36(38)39)41-27(3)14-7-5-2/h4-5,15-24,26-27H,1-2,6-14,25H2,3H3/t27-/m0/s1
InChIKeyJMRMTKGXHVKRNT-MHZLTWQESA-N
XLogP9.51
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid
CID 101104004
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate (CID 11103778) is [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate is C=CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@@H](C)CCC=C)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
The InChIKey is JMRMTKGXHVKRNT-MHZLTWQESA-N. The full InChI is InChI=1S/C35H41NO6/c1-4-6-8-9-10-11-12-13-25-40-31-21-19-29(20-22-31)28-15-17-30(18-16-28)35(37)42-32-23-24-34(33(26-32)36(38)39)41-27(3)14-7-5-2/h4-5,15-24,26-27H,1-2,6-14,25H2,3H3/t27-/m0/s1.
What are the key properties of [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate has a molecular weight of 571.71 g/mol, XLogP of 9.51, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate is sourced from PubChem (CID 11103778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).