ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate

C24H29BrO4 — CID 57217303

IUPACethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
SMILESCCCc1cc(C(=O)c2ccc(C(=O)OCC)cc2)ccc1OCCCCCBr
InChIInChI=1S/C24H29BrO4/c1-3-8-20-17-21(13-14-22(20)29-16-7-5-6-15-25)23(26)18-9-11-19(12-10-18)24(27)28-4-2/h9-14,17H,3-8,15-16H2,1-2H3
InChIKeyYOTYFJUTUMFCSJ-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.99
Rot. Bonds12

About ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate

ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate (PubChem CID 57217303) has the molecular formula C24H29BrO4 and a molecular weight of 461.40 g/mol. Its IUPAC name is ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
PubChem CID57217303
Molecular FormulaC24H29BrO4
Molecular Weight461.40 g/mol
Exact Mass460.12
IUPAC Nameethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
SMILESCCCc1cc(C(=O)c2ccc(C(=O)OCC)cc2)ccc1OCCCCCBr
InChIInChI=1S/C24H29BrO4/c1-3-8-20-17-21(13-14-22(20)29-16-7-5-6-15-25)23(26)18-9-11-19(12-10-18)24(27)28-4-2/h9-14,17H,3-8,15-16H2,1-2H3
InChIKeyYOTYFJUTUMFCSJ-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate
CID 69296151
[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
7-bromoheptyl 4-decoxybenzoate
CID 176548793
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
(4-chlorophenyl)-(4-methoxy-3-propylphenyl)methanone
CID 166082039
1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
CID 10734825

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate?
The IUPAC name of ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate (CID 57217303) is ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate?
The canonical SMILES for ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate is CCCc1cc(C(=O)c2ccc(C(=O)OCC)cc2)ccc1OCCCCCBr.
What is the InChIKey of ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate?
The InChIKey is YOTYFJUTUMFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrO4/c1-3-8-20-17-21(13-14-22(20)29-16-7-5-6-15-25)23(26)18-9-11-19(12-10-18)24(27)28-4-2/h9-14,17H,3-8,15-16H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate?
ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate has a molecular weight of 461.40 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate is sourced from PubChem (CID 57217303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).