4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate

C21H30N2O12 — CID 162774600

IUPAC4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate
SMILESCOCC(COC(=O)OCCCCOC(C)=O)NC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O12/c1-14(24)32-7-5-6-8-33-21(26)35-13-16(12-29-2)22-20(25)34-11-15-9-18(30-3)19(31-4)10-17(15)23(27)28/h9-10,16H,5-8,11-13H2,1-4H3,(H,22,25)
InChIKeySAYPDJGYOUKOLN-UHFFFAOYSA-N
MW502.47 g/mol
LogP2.35
Rot. Bonds15

About 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate

4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate (PubChem CID 162774600) has the molecular formula C21H30N2O12 and a molecular weight of 502.47 g/mol. Its IUPAC name is 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate.

Molecular Properties

Compound Name4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate
PubChem CID162774600
Molecular FormulaC21H30N2O12
Molecular Weight502.47 g/mol
Exact Mass502.18
IUPAC Name4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate
SMILESCOCC(COC(=O)OCCCCOC(C)=O)NC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O12/c1-14(24)32-7-5-6-8-33-21(26)35-13-16(12-29-2)22-20(25)34-11-15-9-18(30-3)19(31-4)10-17(15)23(27)28/h9-10,16H,5-8,11-13H2,1-4H3,(H,22,25)
InChIKeySAYPDJGYOUKOLN-UHFFFAOYSA-N
XLogP2.35
TPSA170.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid
CID 101273923
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
CID 158207291
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate?
The IUPAC name of 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate (CID 162774600) is 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate.
What is the SMILES notation for 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate?
The canonical SMILES for 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate is COCC(COC(=O)OCCCCOC(C)=O)NC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate?
The InChIKey is SAYPDJGYOUKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O12/c1-14(24)32-7-5-6-8-33-21(26)35-13-16(12-29-2)22-20(25)34-11-15-9-18(30-3)19(31-4)10-17(15)23(27)28/h9-10,16H,5-8,11-13H2,1-4H3,(H,22,25).
What are the key properties of 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate?
4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate has a molecular weight of 502.47 g/mol, XLogP of 2.35, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-3-methoxypropoxy]carbonyloxybutyl acetate is sourced from PubChem (CID 162774600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).