methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate

C30H42N2O6 — CID 159173410

IUPACmethyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate
SMILESCOC(=O)CCCCC/C=C/c1ccc([N+](=O)[O-])cc1.COC(=O)CCCCCCCc1ccc(N)cc1
InChIInChI=1S/C15H19NO4.C15H23NO2/c1-20-15(17)8-6-4-2-3-5-7-13-9-11-14(12-10-13)16(18)19;1-18-15(17)8-6-4-2-3-5-7-13-9-11-14(16)12-10-13/h5,7,9-12H,2-4,6,8H2,1H3;9-12H,2-8,16H2,1H3/b7-5+;
InChIKeyKLYZCMJPRWAOQN-GZOLSCHFSA-N
MW526.67 g/mol
LogP7.06
Rot. Bonds16

About methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate

methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate (PubChem CID 159173410) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate.

Molecular Properties

Compound Namemethyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate
PubChem CID159173410
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Namemethyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate
SMILESCOC(=O)CCCCC/C=C/c1ccc([N+](=O)[O-])cc1.COC(=O)CCCCCCCc1ccc(N)cc1
InChIInChI=1S/C15H19NO4.C15H23NO2/c1-20-15(17)8-6-4-2-3-5-7-13-9-11-14(12-10-13)16(18)19;1-18-15(17)8-6-4-2-3-5-7-13-9-11-14(16)12-10-13/h5,7,9-12H,2-4,6,8H2,1H3;9-12H,2-8,16H2,1H3/b7-5+;
InChIKeyKLYZCMJPRWAOQN-GZOLSCHFSA-N
XLogP7.06
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774
methyl 3-[4-(6-aminohex-1-enyl)phenyl]propanoate
CID 54439046
methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate
CID 70523288
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate
CID 70069502
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate?
The IUPAC name of methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate (CID 159173410) is methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate.
What is the SMILES notation for methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate?
The canonical SMILES for methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate is COC(=O)CCCCC/C=C/c1ccc([N+](=O)[O-])cc1.COC(=O)CCCCCCCc1ccc(N)cc1.
What is the InChIKey of methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate?
The InChIKey is KLYZCMJPRWAOQN-GZOLSCHFSA-N. The full InChI is InChI=1S/C15H19NO4.C15H23NO2/c1-20-15(17)8-6-4-2-3-5-7-13-9-11-14(12-10-13)16(18)19;1-18-15(17)8-6-4-2-3-5-7-13-9-11-14(16)12-10-13/h5,7,9-12H,2-4,6,8H2,1H3;9-12H,2-8,16H2,1H3/b7-5+;.
What are the key properties of methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate?
methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate has a molecular weight of 526.67 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate is sourced from PubChem (CID 159173410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).