phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate

C23H22O4 — CID 88854777

IUPACphenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
SMILESCOc1cc(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C23H22O4/c1-16-14-20(25-3)17(2)21(23(24)27-19-12-8-5-9-13-19)22(16)26-15-18-10-6-4-7-11-18/h4-14H,15H2,1-3H3
InChIKeyXJTUWMUBYREKSA-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.11
Rot. Bonds6

About phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate

phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate (PubChem CID 88854777) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
PubChem CID88854777
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Namephenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
SMILESCOc1cc(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C23H22O4/c1-16-14-20(25-3)17(2)21(23(24)27-19-12-8-5-9-13-19)22(16)26-15-18-10-6-4-7-11-18/h4-14H,15H2,1-3H3
InChIKeyXJTUWMUBYREKSA-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate (CID 88854777) is phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate is COc1cc(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate?
The InChIKey is XJTUWMUBYREKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-16-14-20(25-3)17(2)21(23(24)27-19-12-8-5-9-13-19)22(16)26-15-18-10-6-4-7-11-18/h4-14H,15H2,1-3H3.
What are the key properties of phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate?
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate has a molecular weight of 362.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 88854777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).