[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate

C26H23NO6 — CID 166437686

IUPAC[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate
SMILESC=C(CC#CC(CCC#Cc1ccccc1)OC(=O)c1ccc([N+](=O)[O-])cc1)COC(C)=O
InChIInChI=1S/C26H23NO6/c1-20(19-32-21(2)28)9-8-14-25(13-7-6-12-22-10-4-3-5-11-22)33-26(29)23-15-17-24(18-16-23)27(30)31/h3-5,10-11,15-18,25H,1,7,9,13,19H2,2H3
InChIKeyMTQNDYUSYYZCTB-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.46
Rot. Bonds8

About [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate

[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate (PubChem CID 166437686) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate
PubChem CID166437686
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate
SMILESC=C(CC#CC(CCC#Cc1ccccc1)OC(=O)c1ccc([N+](=O)[O-])cc1)COC(C)=O
InChIInChI=1S/C26H23NO6/c1-20(19-32-21(2)28)9-8-14-25(13-7-6-12-22-10-4-3-5-11-22)33-26(29)23-15-17-24(18-16-23)27(30)31/h3-5,10-11,15-18,25H,1,7,9,13,19H2,2H3
InChIKeyMTQNDYUSYYZCTB-UHFFFAOYSA-N
XLogP4.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 166437069
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CID 166438118
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
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acetyloxymethyl 4-nitrobenzoate
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1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
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N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
4-(4-nitrophenyl)but-3-ynoic acid
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[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809

Frequently Asked Questions

What is the IUPAC name of [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate?
The IUPAC name of [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate (CID 166437686) is [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate?
The canonical SMILES for [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate is C=C(CC#CC(CCC#Cc1ccccc1)OC(=O)c1ccc([N+](=O)[O-])cc1)COC(C)=O.
What is the InChIKey of [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate?
The InChIKey is MTQNDYUSYYZCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-20(19-32-21(2)28)9-8-14-25(13-7-6-12-22-10-4-3-5-11-22)33-26(29)23-15-17-24(18-16-23)27(30)31/h3-5,10-11,15-18,25H,1,7,9,13,19H2,2H3.
What are the key properties of [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate?
[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate has a molecular weight of 445.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 166437686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).