6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate

C27H36N2O3 — CID 155222276

IUPAC6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
SMILESCC(N)(CN)C(=O)OCCCCCCOc1cccc2c1C=C(c1ccccc1)CCC2
InChIInChI=1S/C27H36N2O3/c1-27(29,20-28)26(30)32-18-8-3-2-7-17-31-25-16-10-14-22-13-9-15-23(19-24(22)25)21-11-5-4-6-12-21/h4-6,10-12,14,16,19H,2-3,7-9,13,15,17-18,20,28-29H2,1H3
InChIKeyLOTKLFAVSVRGMM-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.72
Rot. Bonds11

About 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate

6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate (PubChem CID 155222276) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate.

Molecular Properties

Compound Name6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
PubChem CID155222276
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
SMILESCC(N)(CN)C(=O)OCCCCCCOc1cccc2c1C=C(c1ccccc1)CCC2
InChIInChI=1S/C27H36N2O3/c1-27(29,20-28)26(30)32-18-8-3-2-7-17-31-25-16-10-14-22-13-9-15-23(19-24(22)25)21-11-5-4-6-12-21/h4-6,10-12,14,16,19H,2-3,7-9,13,15,17-18,20,28-29H2,1H3
InChIKeyLOTKLFAVSVRGMM-UHFFFAOYSA-N
XLogP4.72
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-1-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
CID 155222045
5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate
CID 155222132
3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate
CID 155221940
aminooxy-[aminooxy-[3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]propyl]silanyliumyl]oxy-[3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]propyl]silanylium
CID 155712354
5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate
CID 155221881
2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
CID 155222284
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155221970
5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate
CID 174349764
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
CID 118941078
5-[[6-(4-phenylphenyl)-7,8-dihydronaphthalen-1-yl]oxy]pentan-1-ol
CID 155221987
6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate
CID 155712315
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentanoic acid
CID 112511655

Frequently Asked Questions

What is the IUPAC name of 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate?
The IUPAC name of 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate (CID 155222276) is 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate.
What is the SMILES notation for 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate?
The canonical SMILES for 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate is CC(N)(CN)C(=O)OCCCCCCOc1cccc2c1C=C(c1ccccc1)CCC2.
What is the InChIKey of 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate?
The InChIKey is LOTKLFAVSVRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-27(29,20-28)26(30)32-18-8-3-2-7-17-31-25-16-10-14-22-13-9-15-23(19-24(22)25)21-11-5-4-6-12-21/h4-6,10-12,14,16,19H,2-3,7-9,13,15,17-18,20,28-29H2,1H3.
What are the key properties of 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate?
6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate has a molecular weight of 436.60 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate is sourced from PubChem (CID 155222276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).