[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate

C40H52N2O8 — CID 70296235

IUPAC[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3cc([N+](=O)[O-])c(OC(=O)CCOCCCCCCCC)cc3N)cc2)cc1
InChIInChI=1S/C40H52N2O8/c1-3-5-7-9-11-12-14-16-27-48-33-21-17-31(18-22-33)32-19-23-34(24-20-32)49-40(44)35-29-37(42(45)46)38(30-36(35)41)50-39(43)25-28-47-26-15-13-10-8-6-4-2/h3,17-24,29-30H,1,4-16,25-28,41H2,2H3
InChIKeyLJAMVXFRJCOGSW-UHFFFAOYSA-N
MW688.86 g/mol
LogP10.03
Rot. Bonds25

About [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate

[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate (PubChem CID 70296235) has the molecular formula C40H52N2O8 and a molecular weight of 688.86 g/mol. Its IUPAC name is [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate
PubChem CID70296235
Molecular FormulaC40H52N2O8
Molecular Weight688.86 g/mol
Exact Mass688.37
IUPAC Name[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3cc([N+](=O)[O-])c(OC(=O)CCOCCCCCCCC)cc3N)cc2)cc1
InChIInChI=1S/C40H52N2O8/c1-3-5-7-9-11-12-14-16-27-48-33-21-17-31(18-22-33)32-19-23-34(24-20-32)49-40(44)35-29-37(42(45)46)38(30-36(35)41)50-39(43)25-28-47-26-15-13-10-8-6-4-2/h3,17-24,29-30H,1,4-16,25-28,41H2,2H3
InChIKeyLJAMVXFRJCOGSW-UHFFFAOYSA-N
XLogP10.03
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

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Related Compounds

(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
2-O-[[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxybenzoyl]oxyphenyl]methyl] 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54141381
2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
CID 19033497
2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54435934
2-O-[3-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxypropyl] 1-O,4-O-bis[4-(5-prop-2-enoyloxypentoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54518716
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate
CID 59266252
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
CID 101381888

Frequently Asked Questions

What is the IUPAC name of [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate?
The IUPAC name of [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate (CID 70296235) is [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate.
What is the SMILES notation for [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate?
The canonical SMILES for [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate is C=CCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3cc([N+](=O)[O-])c(OC(=O)CCOCCCCCCCC)cc3N)cc2)cc1.
What is the InChIKey of [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate?
The InChIKey is LJAMVXFRJCOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O8/c1-3-5-7-9-11-12-14-16-27-48-33-21-17-31(18-22-33)32-19-23-34(24-20-32)49-40(44)35-29-37(42(45)46)38(30-36(35)41)50-39(43)25-28-47-26-15-13-10-8-6-4-2/h3,17-24,29-30H,1,4-16,25-28,41H2,2H3.
What are the key properties of [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate?
[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate has a molecular weight of 688.86 g/mol, XLogP of 10.03, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate is sourced from PubChem (CID 70296235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).