2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)

C31H27BrO10Y2 — CID 158052005

IUPAC2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)
SMILESCOC(=O)c1ccc(CBr)cc1.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1O.[Y].[Y]
InChIInChI=1S/C15H12O5.C9H9BrO2.C7H6O3.2Y/c16-8-12-5-6-13(7-14(12)17)20-9-10-1-3-11(4-2-10)15(18)19;1-12-9(11)8-4-2-7(6-10)3-5-8;8-4-5-1-2-6(9)3-7(5)10;;/h1-8,17H,9H2,(H,18,19);2-5H,6H2,1H3;1-4,9-10H;;
InChIKeyNZNAQMPZAVWXOB-UHFFFAOYSA-N
MW817.26 g/mol
LogP5.76
Rot. Bonds8

About 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)

2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium) (PubChem CID 158052005) has the molecular formula C31H27BrO10Y2 and a molecular weight of 817.26 g/mol. Its IUPAC name is 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium).

Molecular Properties

Compound Name2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)
PubChem CID158052005
Molecular FormulaC31H27BrO10Y2
Molecular Weight817.26 g/mol
Exact Mass815.89
IUPAC Name2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)
SMILESCOC(=O)c1ccc(CBr)cc1.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1O.[Y].[Y]
InChIInChI=1S/C15H12O5.C9H9BrO2.C7H6O3.2Y/c16-8-12-5-6-13(7-14(12)17)20-9-10-1-3-11(4-2-10)15(18)19;1-12-9(11)8-4-2-7(6-10)3-5-8;8-4-5-1-2-6(9)3-7(5)10;;/h1-8,17H,9H2,(H,18,19);2-5H,6H2,1H3;1-4,9-10H;;
InChIKeyNZNAQMPZAVWXOB-UHFFFAOYSA-N
XLogP5.76
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.26
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
CID 61390817
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
CID 160879823
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)?
The IUPAC name of 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium) (CID 158052005) is 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium).
What is the SMILES notation for 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)?
The canonical SMILES for 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium) is COC(=O)c1ccc(CBr)cc1.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1O.[Y].[Y].
What is the InChIKey of 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)?
The InChIKey is NZNAQMPZAVWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5.C9H9BrO2.C7H6O3.2Y/c16-8-12-5-6-13(7-14(12)17)20-9-10-1-3-11(4-2-10)15(18)19;1-12-9(11)8-4-2-7(6-10)3-5-8;8-4-5-1-2-6(9)3-7(5)10;;/h1-8,17H,9H2,(H,18,19);2-5H,6H2,1H3;1-4,9-10H;;.
What are the key properties of 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)?
2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium) has a molecular weight of 817.26 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium) is sourced from PubChem (CID 158052005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).