(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde

C40H45BrO10 — CID 158921526

IUPAC(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
SMILESCCOc1ccc(COC(=O)CCCBr)cc1.CCOc1ccc(COC(=O)CCCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C20H22O5.C13H17BrO3.C7H6O2/c1-2-23-18-11-7-17(8-12-18)15-25-20(22)4-3-13-24-19-9-5-16(14-21)6-10-19;1-2-16-12-7-5-11(6-8-12)10-17-13(15)4-3-9-14;8-5-6-1-3-7(9)4-2-6/h5-12,14H,2-4,13,15H2,1H3;5-8H,2-4,9-10H2,1H3;1-5,9H
InChIKeyJHWXRWRGOBJFAA-UHFFFAOYSA-N
MW765.69 g/mol
LogP8.31
Rot. Bonds18

About (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde

(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde (PubChem CID 158921526) has the molecular formula C40H45BrO10 and a molecular weight of 765.69 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
PubChem CID158921526
Molecular FormulaC40H45BrO10
Molecular Weight765.69 g/mol
Exact Mass764.22
IUPAC Name(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
SMILESCCOc1ccc(COC(=O)CCCBr)cc1.CCOc1ccc(COC(=O)CCCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C20H22O5.C13H17BrO3.C7H6O2/c1-2-23-18-11-7-17(8-12-18)15-25-20(22)4-3-13-24-19-9-5-16(14-21)6-10-19;1-2-16-12-7-5-11(6-8-12)10-17-13(15)4-3-9-14;8-5-6-1-3-7(9)4-2-6/h5-12,14H,2-4,13,15H2,1H3;5-8H,2-4,9-10H2,1H3;1-5,9H
InChIKeyJHWXRWRGOBJFAA-UHFFFAOYSA-N
XLogP8.31
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.69
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl)methyl 4-(4-formylphenoxy)butanoate
CID 142024607
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
CID 162220767
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
CID 143934713
4-(4-formylphenoxy)butanehydrazide
CID 63568719
10-bromodecan-1-ol;4-hydroxybenzaldehyde;4-(10-hydroxydecoxy)benzaldehyde;tris(phosphanyl)phosphane
CID 157178006
(4-formylphenyl) 4-bromobutanoate
CID 162787582
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
4-(10-bromodecoxy)benzaldehyde
CID 71345265
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?
The IUPAC name of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde (CID 158921526) is (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde.
What is the SMILES notation for (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?
The canonical SMILES for (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde is CCOc1ccc(COC(=O)CCCBr)cc1.CCOc1ccc(COC(=O)CCCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1.
What is the InChIKey of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?
The InChIKey is JHWXRWRGOBJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5.C13H17BrO3.C7H6O2/c1-2-23-18-11-7-17(8-12-18)15-25-20(22)4-3-13-24-19-9-5-16(14-21)6-10-19;1-2-16-12-7-5-11(6-8-12)10-17-13(15)4-3-9-14;8-5-6-1-3-7(9)4-2-6/h5-12,14H,2-4,13,15H2,1H3;5-8H,2-4,9-10H2,1H3;1-5,9H.
What are the key properties of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?
(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde has a molecular weight of 765.69 g/mol, XLogP of 8.31, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde is sourced from PubChem (CID 158921526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).