methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate

C34H30BrNO5 — CID 175251870

IUPACmethyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate
SMILESCOC(=O)C(CCCBr)Oc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)cc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C34H30BrNO5/c1-40-34(37)31(14-7-19-35)41-33-30(20-22-9-3-5-11-24(22)32(33)36(38)39)26-13-6-12-25-28-16-15-21-8-2-4-10-23(21)27(28)17-18-29(25)26/h3-6,9-13,17-18,20,31H,2,7-8,14-16,19H2,1H3
InChIKeyXUCIHVAIAYGSGX-UHFFFAOYSA-N
MW612.52 g/mol
LogP8.71
Rot. Bonds8

About methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate

methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate (PubChem CID 175251870) has the molecular formula C34H30BrNO5 and a molecular weight of 612.52 g/mol. Its IUPAC name is methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate
PubChem CID175251870
Molecular FormulaC34H30BrNO5
Molecular Weight612.52 g/mol
Exact Mass611.13
IUPAC Namemethyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate
SMILESCOC(=O)C(CCCBr)Oc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)cc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C34H30BrNO5/c1-40-34(37)31(14-7-19-35)41-33-30(20-22-9-3-5-11-24(22)32(33)36(38)39)26-13-6-12-25-28-16-15-21-8-2-4-10-23(21)27(28)17-18-29(25)26/h3-6,9-13,17-18,20,31H,2,7-8,14-16,19H2,1H3
InChIKeyXUCIHVAIAYGSGX-UHFFFAOYSA-N
XLogP8.71
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate?
The IUPAC name of methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate (CID 175251870) is methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate.
What is the SMILES notation for methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate?
The canonical SMILES for methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate is COC(=O)C(CCCBr)Oc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)cc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate?
The InChIKey is XUCIHVAIAYGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrNO5/c1-40-34(37)31(14-7-19-35)41-33-30(20-22-9-3-5-11-24(22)32(33)36(38)39)26-13-6-12-25-28-16-15-21-8-2-4-10-23(21)27(28)17-18-29(25)26/h3-6,9-13,17-18,20,31H,2,7-8,14-16,19H2,1H3.
What are the key properties of methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate?
methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate has a molecular weight of 612.52 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate is sourced from PubChem (CID 175251870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).