1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate

C18H19BrO5 — CID 141346810

IUPAC1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1c2cccc(Br)cc-2c(C(=O)OC)c1OC
InChIInChI=1S/C18H19BrO5/c1-4-5-9-24-18(21)14-12-8-6-7-11(19)10-13(12)15(16(14)22-2)17(20)23-3/h6-8,10H,4-5,9H2,1-3H3
InChIKeyOLVNKMVLWWXGFM-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.31
Rot. Bonds6

About 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate

1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate (PubChem CID 141346810) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate
PubChem CID141346810
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1c2cccc(Br)cc-2c(C(=O)OC)c1OC
InChIInChI=1S/C18H19BrO5/c1-4-5-9-24-18(21)14-12-8-6-7-11(19)10-13(12)15(16(14)22-2)17(20)23-3/h6-8,10H,4-5,9H2,1-3H3
InChIKeyOLVNKMVLWWXGFM-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
CID 141346801
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
butyl 4-bromo-2-iodobenzoate
CID 177237835
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate
CID 69045163
2-O-[2-(3-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727873
methyl 2-bromo-4,6-dibutoxybenzoate
CID 70859460
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate
CID 141236263

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate (CID 141346810) is 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate is CCCCOC(=O)c1c2cccc(Br)cc-2c(C(=O)OC)c1OC.
What is the InChIKey of 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate?
The InChIKey is OLVNKMVLWWXGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-4-5-9-24-18(21)14-12-8-6-7-11(19)10-13(12)15(16(14)22-2)17(20)23-3/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate?
1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate has a molecular weight of 395.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate is sourced from PubChem (CID 141346810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).