methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate

C25H29BrO6 — CID 70409899

IUPACmethyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
SMILESCCCc1c(OC2CCCC(Oc3ccc(C(=O)OC)cc3Br)C2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H29BrO6/c1-4-6-20-22(12-10-19(15(2)27)24(20)28)31-17-7-5-8-18(14-17)32-23-11-9-16(13-21(23)26)25(29)30-3/h9-13,17-18,28H,4-8,14H2,1-3H3
InChIKeyRAOGZVPOFDWNGF-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.87
Rot. Bonds8

About methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate

methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate (PubChem CID 70409899) has the molecular formula C25H29BrO6 and a molecular weight of 505.41 g/mol. Its IUPAC name is methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
PubChem CID70409899
Molecular FormulaC25H29BrO6
Molecular Weight505.41 g/mol
Exact Mass504.11
IUPAC Namemethyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
SMILESCCCc1c(OC2CCCC(Oc3ccc(C(=O)OC)cc3Br)C2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H29BrO6/c1-4-6-20-22(12-10-19(15(2)27)24(20)28)31-17-7-5-8-18(14-17)32-23-11-9-16(13-21(23)26)25(29)30-3/h9-13,17-18,28H,4-8,14H2,1-3H3
InChIKeyRAOGZVPOFDWNGF-UHFFFAOYSA-N
XLogP5.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate with MolForge

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Related Compounds

methane;methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
CID 70409898
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
4-[4-[(1S,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]sulfanylphenyl]-4-oxobutanoic acid
CID 70409773
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
CID 64729994
(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate
CID 23336679
1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
CID 102765436
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]ethanamine
CID 63045514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate?
The IUPAC name of methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate (CID 70409899) is methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate.
What is the SMILES notation for methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate?
The canonical SMILES for methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate is CCCc1c(OC2CCCC(Oc3ccc(C(=O)OC)cc3Br)C2)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate?
The InChIKey is RAOGZVPOFDWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrO6/c1-4-6-20-22(12-10-19(15(2)27)24(20)28)31-17-7-5-8-18(14-17)32-23-11-9-16(13-21(23)26)25(29)30-3/h9-13,17-18,28H,4-8,14H2,1-3H3.
What are the key properties of methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate?
methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate has a molecular weight of 505.41 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate is sourced from PubChem (CID 70409899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).