methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate

C17H16O6 — CID 131711552

IUPACmethyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
SMILESCOC(=O)c1cc(C(=O)C=O)ccc1OCc1ccccc1.O
InChIInChI=1S/C17H14O5.H2O/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H2
InChIKeyUHXYLUGIQQBNPE-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.61
Rot. Bonds6

About methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate

methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate (PubChem CID 131711552) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate.

Molecular Properties

Compound Namemethyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
PubChem CID131711552
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Namemethyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
SMILESCOC(=O)c1cc(C(=O)C=O)ccc1OCc1ccccc1.O
InChIInChI=1S/C17H14O5.H2O/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H2
InChIKeyUHXYLUGIQQBNPE-UHFFFAOYSA-N
XLogP1.61
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate
CID 20631666
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
5-formyl-2-phenylmethoxybenzoic acid
CID 969870

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate?
The IUPAC name of methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate (CID 131711552) is methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate.
What is the SMILES notation for methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate?
The canonical SMILES for methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate is COC(=O)c1cc(C(=O)C=O)ccc1OCc1ccccc1.O.
What is the InChIKey of methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate?
The InChIKey is UHXYLUGIQQBNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5.H2O/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H2.
What are the key properties of methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate?
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate has a molecular weight of 316.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate is sourced from PubChem (CID 131711552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).