benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate

C22H18O5 — CID 71580893

IUPACbenzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate
SMILESCOc1cc(C=O)c(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1O
InChIInChI=1S/C22H18O5/c1-26-21-11-18(13-23)19(12-20(21)24)16-7-9-17(10-8-16)22(25)27-14-15-5-3-2-4-6-15/h2-13,24H,14H2,1H3
InChIKeyXKIJFNOQQNJQHT-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.24
Rot. Bonds6

About benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate

benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate (PubChem CID 71580893) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate
PubChem CID71580893
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Namebenzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate
SMILESCOc1cc(C=O)c(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1O
InChIInChI=1S/C22H18O5/c1-26-21-11-18(13-23)19(12-20(21)24)16-7-9-17(10-8-16)22(25)27-14-15-5-3-2-4-6-15/h2-13,24H,14H2,1H3
InChIKeyXKIJFNOQQNJQHT-UHFFFAOYSA-N
XLogP4.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl benzoate
CID 2345
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
4-hydroxy-5-methoxy-2-(6-methoxy-3-pyridinyl)benzaldehyde
CID 22633292
(2-hydroxy-6-methoxyphenyl)methyl benzoate
CID 127260385
2-(2,6-dimethoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
CID 22633129
(5-formyl-2-methoxyphenyl)methyl benzoate
CID 11558087
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-acetylbenzoate
CID 590101
tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183478
benzyl 4-dimethylboranylbenzoate
CID 58436969
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,4,5-trihydroxybenzoate
CID 16656514

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate?
The IUPAC name of benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate (CID 71580893) is benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate.
What is the SMILES notation for benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate?
The canonical SMILES for benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate is COc1cc(C=O)c(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1O.
What is the InChIKey of benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate?
The InChIKey is XKIJFNOQQNJQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-26-21-11-18(13-23)19(12-20(21)24)16-7-9-17(10-8-16)22(25)27-14-15-5-3-2-4-6-15/h2-13,24H,14H2,1H3.
What are the key properties of benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate?
benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate has a molecular weight of 362.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)benzoate is sourced from PubChem (CID 71580893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).