[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate

C23H27NO10 — CID 58482218

IUPAC[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc([C@H](C)C(=O)OCC(=O)OCCCCOC(=O)OC(C)O[N+](=O)[O-])ccc2c1
InChIInChI=1S/C23H27NO10/c1-15-6-7-20-13-18(8-9-19(20)12-15)16(2)22(26)32-14-21(25)30-10-4-5-11-31-23(27)33-17(3)34-24(28)29/h6-9,12-13,16-17H,4-5,10-11,14H2,1-3H3/t16-,17?/m0/s1
InChIKeyFMPCXFUILLQWKP-BHWOMJMDSA-N
MW477.47 g/mol
LogP3.83
Rot. Bonds12

About [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate

[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate (PubChem CID 58482218) has the molecular formula C23H27NO10 and a molecular weight of 477.47 g/mol. Its IUPAC name is [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
PubChem CID58482218
Molecular FormulaC23H27NO10
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc([C@H](C)C(=O)OCC(=O)OCCCCOC(=O)OC(C)O[N+](=O)[O-])ccc2c1
InChIInChI=1S/C23H27NO10/c1-15-6-7-20-13-18(8-9-19(20)12-15)16(2)22(26)32-14-21(25)30-10-4-5-11-31-23(27)33-17(3)34-24(28)29/h6-9,12-13,16-17H,4-5,10-11,14H2,1-3H3/t16-,17?/m0/s1
InChIKeyFMPCXFUILLQWKP-BHWOMJMDSA-N
XLogP3.83
TPSA140.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
CID 58083677
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54578871
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
CID 58492945
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 90292609
CID 89038117
CID 89038117

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
The IUPAC name of [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate (CID 58482218) is [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate.
What is the SMILES notation for [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
The canonical SMILES for [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate is Cc1ccc2cc([C@H](C)C(=O)OCC(=O)OCCCCOC(=O)OC(C)O[N+](=O)[O-])ccc2c1.
What is the InChIKey of [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
The InChIKey is FMPCXFUILLQWKP-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H27NO10/c1-15-6-7-20-13-18(8-9-19(20)12-15)16(2)22(26)32-14-21(25)30-10-4-5-11-31-23(27)33-17(3)34-24(28)29/h6-9,12-13,16-17H,4-5,10-11,14H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate has a molecular weight of 477.47 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 58482218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).