1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate

C32H54N2O9 — CID 121325777

IUPAC1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C32H54N2O9/c1-5-7-8-9-10-11-12-13-14-17-32(36)43-26(3)27-24-29(39-4)30(25-28(27)34(37)38)42-20-15-16-31(35)33-18-21-41-23-22-40-19-6-2/h24-26H,5-23H2,1-4H3,(H,33,35)
InChIKeyXSKZSWFWTFVNNY-UHFFFAOYSA-N
MW610.79 g/mol
LogP6.85
Rot. Bonds27

About 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate

1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate (PubChem CID 121325777) has the molecular formula C32H54N2O9 and a molecular weight of 610.79 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
PubChem CID121325777
Molecular FormulaC32H54N2O9
Molecular Weight610.79 g/mol
Exact Mass610.38
IUPAC Name1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C32H54N2O9/c1-5-7-8-9-10-11-12-13-14-17-32(36)43-26(3)27-24-29(39-4)30(25-28(27)34(37)38)42-20-15-16-31(35)33-18-21-41-23-22-40-19-6-2/h24-26H,5-23H2,1-4H3,(H,33,35)
InChIKeyXSKZSWFWTFVNNY-UHFFFAOYSA-N
XLogP6.85
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate
CID 121329866
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 176552008
1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
CID 178093800
3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride
CID 44631081
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate (CID 121325777) is 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate is CCCCCCCCCCCC(=O)OC(C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCC)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate?
The InChIKey is XSKZSWFWTFVNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2O9/c1-5-7-8-9-10-11-12-13-14-17-32(36)43-26(3)27-24-29(39-4)30(25-28(27)34(37)38)42-20-15-16-31(35)33-18-21-41-23-22-40-19-6-2/h24-26H,5-23H2,1-4H3,(H,33,35).
What are the key properties of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate?
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate has a molecular weight of 610.79 g/mol, XLogP of 6.85, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate is sourced from PubChem (CID 121325777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).