methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate

C20H29ClN2O8 — CID 154638927

IUPACmethyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc(OCCC(C)OCCCNC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29ClN2O8/c1-13(29-9-6-8-22-19(25)31-20(2,3)4)7-10-30-16-12-14(18(24)28-5)11-15(17(16)21)23(26)27/h11-13H,6-10H2,1-5H3,(H,22,25)
InChIKeyMFMXVZLJQJDGKS-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.12
Rot. Bonds11

About methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate

methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate (PubChem CID 154638927) has the molecular formula C20H29ClN2O8 and a molecular weight of 460.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate
PubChem CID154638927
Molecular FormulaC20H29ClN2O8
Molecular Weight460.91 g/mol
Exact Mass460.16
IUPAC Namemethyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc(OCCC(C)OCCCNC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29ClN2O8/c1-13(29-9-6-8-22-19(25)31-20(2,3)4)7-10-30-16-12-14(18(24)28-5)11-15(17(16)21)23(26)27/h11-13H,6-10H2,1-5H3,(H,22,25)
InChIKeyMFMXVZLJQJDGKS-UHFFFAOYSA-N
XLogP4.12
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate?
The IUPAC name of methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate (CID 154638927) is methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate?
The canonical SMILES for methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate is COC(=O)c1cc(OCCC(C)OCCCNC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate?
The InChIKey is MFMXVZLJQJDGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O8/c1-13(29-9-6-8-22-19(25)31-20(2,3)4)7-10-30-16-12-14(18(24)28-5)11-15(17(16)21)23(26)27/h11-13H,6-10H2,1-5H3,(H,22,25).
What are the key properties of methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate?
methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate has a molecular weight of 460.91 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate is sourced from PubChem (CID 154638927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).