1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate

C26H42N2O7 — CID 166734457

IUPAC1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate
SMILESCCCCC(CCCC)O/C(=C/Oc1cc([N+](=O)[O-])c(C(C)OC(=O)NC(C)C)cc1OC)CC
InChIInChI=1S/C26H42N2O7/c1-8-11-13-21(14-12-9-2)35-20(10-3)17-33-25-16-23(28(30)31)22(15-24(25)32-7)19(6)34-26(29)27-18(4)5/h15-19,21H,8-14H2,1-7H3,(H,27,29)/b20-17+
InChIKeyIBKHIXGUVLNORH-LVZFUZTISA-N
MW494.63 g/mol
LogP7.19
Rot. Bonds16

About 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate

1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate (PubChem CID 166734457) has the molecular formula C26H42N2O7 and a molecular weight of 494.63 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate
PubChem CID166734457
Molecular FormulaC26H42N2O7
Molecular Weight494.63 g/mol
Exact Mass494.30
IUPAC Name1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate
SMILESCCCCC(CCCC)O/C(=C/Oc1cc([N+](=O)[O-])c(C(C)OC(=O)NC(C)C)cc1OC)CC
InChIInChI=1S/C26H42N2O7/c1-8-11-13-21(14-12-9-2)35-20(10-3)17-33-25-16-23(28(30)31)22(15-24(25)32-7)19(6)34-26(29)27-18(4)5/h15-19,21H,8-14H2,1-7H3,(H,27,29)/b20-17+
InChIKeyIBKHIXGUVLNORH-LVZFUZTISA-N
XLogP7.19
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 6287287
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
CID 167353357
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate
CID 178022663
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate (CID 166734457) is 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate is CCCCC(CCCC)O/C(=C/Oc1cc([N+](=O)[O-])c(C(C)OC(=O)NC(C)C)cc1OC)CC.
What is the InChIKey of 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate?
The InChIKey is IBKHIXGUVLNORH-LVZFUZTISA-N. The full InChI is InChI=1S/C26H42N2O7/c1-8-11-13-21(14-12-9-2)35-20(10-3)17-33-25-16-23(28(30)31)22(15-24(25)32-7)19(6)34-26(29)27-18(4)5/h15-19,21H,8-14H2,1-7H3,(H,27,29)/b20-17+.
What are the key properties of 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate?
1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate has a molecular weight of 494.63 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate is sourced from PubChem (CID 166734457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).