4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

C23H27NO7 — CID 86304534

IUPAC4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCC1=C(C)C(=O)C(C(CCC(=O)OCCCCO[N+](=O)[O-])c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H27NO7/c1-15-16(2)23(27)21(17(3)22(15)26)19(18-9-5-4-6-10-18)11-12-20(25)30-13-7-8-14-31-24(28)29/h4-6,9-10,19H,7-8,11-14H2,1-3H3
InChIKeyFCVPXWCTLIUWQL-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.89
Rot. Bonds11

About 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (PubChem CID 86304534) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
PubChem CID86304534
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCC1=C(C)C(=O)C(C(CCC(=O)OCCCCO[N+](=O)[O-])c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H27NO7/c1-15-16(2)23(27)21(17(3)22(15)26)19(18-9-5-4-6-10-18)11-12-20(25)30-13-7-8-14-31-24(28)29/h4-6,9-10,19H,7-8,11-14H2,1-3H3
InChIKeyFCVPXWCTLIUWQL-UHFFFAOYSA-N
XLogP3.89
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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

ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
CID 144733134
8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 15229494
(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate
CID 139664958
6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 86304386
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
CID 118438222
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate
CID 10152853
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
3-phenylbutyl pentanoate
CID 101292557
5-phenylhexyl hexanoate
CID 101292580
[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate
CID 18979124
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
CID 46913440
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The IUPAC name of 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (CID 86304534) is 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.
What is the SMILES notation for 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The canonical SMILES for 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is CC1=C(C)C(=O)C(C(CCC(=O)OCCCCO[N+](=O)[O-])c2ccccc2)=C(C)C1=O.
What is the InChIKey of 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The InChIKey is FCVPXWCTLIUWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-15-16(2)23(27)21(17(3)22(15)26)19(18-9-5-4-6-10-18)11-12-20(25)30-13-7-8-14-31-24(28)29/h4-6,9-10,19H,7-8,11-14H2,1-3H3.
What are the key properties of 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate has a molecular weight of 429.47 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is sourced from PubChem (CID 86304534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).