3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate

C23H28N2O3 — CID 155221970

IUPAC3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2
InChIInChI=1S/C23H28N2O3/c24-16-22(25)23(26)28-13-5-12-27-21-11-10-20-14-18(8-4-9-19(20)15-21)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,22H,4-5,8-9,12-13,16,24-25H2
InChIKeyBQHFIFBPUJGHJT-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.16
Rot. Bonds8

About 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate

3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate (PubChem CID 155221970) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate.

Molecular Properties

Compound Name3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
PubChem CID155221970
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2
InChIInChI=1S/C23H28N2O3/c24-16-22(25)23(26)28-13-5-12-27-21-11-10-20-14-18(8-4-9-19(20)15-21)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,22H,4-5,8-9,12-13,16,24-25H2
InChIKeyBQHFIFBPUJGHJT-UHFFFAOYSA-N
XLogP3.16
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.16
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

3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155222302
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propan-1-ol
CID 155222322
5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentyl 2,3-diaminopropanoate
CID 155222274
4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
CID 155221904
6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
CID 155222062
5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate
CID 155221899
(6-phenyl-7,8-dihydronaphthalen-2-yl) prop-2-enoate
CID 155221961
2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
CID 155222284
2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene
CID 155712287
5-[6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]pentanoic acid
CID 58439105
7-[(2-methylpropan-2-yl)oxy]-3-phenyl-1,2-dihydronaphthalene
CID 150184900
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoic acid
CID 112511653

Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate?
The IUPAC name of 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate (CID 155221970) is 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate.
What is the SMILES notation for 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate?
The canonical SMILES for 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate is NCC(N)C(=O)OCCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2.
What is the InChIKey of 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate?
The InChIKey is BQHFIFBPUJGHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c24-16-22(25)23(26)28-13-5-12-27-21-11-10-20-14-18(8-4-9-19(20)15-21)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,22H,4-5,8-9,12-13,16,24-25H2.
What are the key properties of 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate?
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate has a molecular weight of 380.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate is sourced from PubChem (CID 155221970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).