propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate

C18H17BrO5 — CID 7311948

IUPACpropyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C18H17BrO5/c1-3-10-23-17(20)13-6-9-15(16(11-13)22-2)24-18(21)12-4-7-14(19)8-5-12/h4-9,11H,3,10H2,1-2H3
InChIKeyHUTOGNFLMKLLLH-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.24
Rot. Bonds6

About propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate

propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate (PubChem CID 7311948) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate.

Molecular Properties

Compound Namepropyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
PubChem CID7311948
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Namepropyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C18H17BrO5/c1-3-10-23-17(20)13-6-9-15(16(11-13)22-2)24-18(21)12-4-7-14(19)8-5-12/h4-9,11H,3,10H2,1-2H3
InChIKeyHUTOGNFLMKLLLH-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
propyl 4-(4-bromophenyl)benzoate
CID 54182451
1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91733630
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737004
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
The IUPAC name of propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate (CID 7311948) is propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate.
What is the SMILES notation for propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
The canonical SMILES for propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate is CCCOC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
The InChIKey is HUTOGNFLMKLLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-10-23-17(20)13-6-9-15(16(11-13)22-2)24-18(21)12-4-7-14(19)8-5-12/h4-9,11H,3,10H2,1-2H3.
What are the key properties of propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate has a molecular weight of 393.23 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate is sourced from PubChem (CID 7311948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).