phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate

C23H20O5 — CID 126598255

IUPACphenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1c(C=O)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C23H20O5/c1-16-21(23(25)28-19-11-7-4-8-12-19)20(13-18(14-24)22(16)26-2)27-15-17-9-5-3-6-10-17/h3-14H,15H2,1-2H3
InChIKeyGFAOYZIUAPWXTP-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.61
Rot. Bonds7

About phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate

phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate (PubChem CID 126598255) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
PubChem CID126598255
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Namephenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1c(C=O)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C23H20O5/c1-16-21(23(25)28-19-11-7-4-8-12-19)20(13-18(14-24)22(16)26-2)27-15-17-9-5-3-6-10-17/h3-14H,15H2,1-2H3
InChIKeyGFAOYZIUAPWXTP-UHFFFAOYSA-N
XLogP4.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
CID 126664130
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043

Frequently Asked Questions

What is the IUPAC name of phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate (CID 126598255) is phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate is COc1c(C=O)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is GFAOYZIUAPWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c1-16-21(23(25)28-19-11-7-4-8-12-19)20(13-18(14-24)22(16)26-2)27-15-17-9-5-3-6-10-17/h3-14H,15H2,1-2H3.
What are the key properties of phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 376.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 126598255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).