[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride

C33H43ClN2O11 — CID 54671815

IUPAC[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride
SMILESCCCCC(OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)OCCCCCO[N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C33H42N2O11.ClH/c1-3-4-12-28(45-32(37)24-34-17-21-42-22-18-34)26-10-6-7-11-27(26)33(38)46-29-15-13-25(23-30(29)41-2)14-16-31(36)43-19-8-5-9-20-44-35(39)40;/h6-7,10-11,13-16,23,28H,3-5,8-9,12,17-22,24H2,1-2H3;1H/b16-14+;
InChIKeyRHYDUINTIQGFHW-BACBYAOASA-N
MW679.16 g/mol
LogP5.38
Rot. Bonds19

About [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride

[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride (PubChem CID 54671815) has the molecular formula C33H43ClN2O11 and a molecular weight of 679.16 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride
PubChem CID54671815
Molecular FormulaC33H43ClN2O11
Molecular Weight679.16 g/mol
Exact Mass678.26
IUPAC Name[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride
SMILESCCCCC(OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)OCCCCCO[N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C33H42N2O11.ClH/c1-3-4-12-28(45-32(37)24-34-17-21-42-22-18-34)26-10-6-7-11-27(26)33(38)46-29-15-13-25(23-30(29)41-2)14-16-31(36)43-19-8-5-9-20-44-35(39)40;/h6-7,10-11,13-16,23,28H,3-5,8-9,12,17-22,24H2,1-2H3;1H/b16-14+;
InChIKeyRHYDUINTIQGFHW-BACBYAOASA-N
XLogP5.38
TPSA152.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.16
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
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4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
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nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
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hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
CID 68925882
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate
CID 68921029
2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
CID 73320084
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 160627730

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride?
The IUPAC name of [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride (CID 54671815) is [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride?
The canonical SMILES for [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride is CCCCC(OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)OCCCCCO[N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride?
The InChIKey is RHYDUINTIQGFHW-BACBYAOASA-N. The full InChI is InChI=1S/C33H42N2O11.ClH/c1-3-4-12-28(45-32(37)24-34-17-21-42-22-18-34)26-10-6-7-11-27(26)33(38)46-29-15-13-25(23-30(29)41-2)14-16-31(36)43-19-8-5-9-20-44-35(39)40;/h6-7,10-11,13-16,23,28H,3-5,8-9,12,17-22,24H2,1-2H3;1H/b16-14+;.
What are the key properties of [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride?
[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride has a molecular weight of 679.16 g/mol, XLogP of 5.38, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride is sourced from PubChem (CID 54671815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).