phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate

C25H26O6 — CID 167335933

IUPACphenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1c(C(CO)CO)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C25H26O6/c1-17-23(25(28)31-20-11-7-4-8-12-20)22(30-16-18-9-5-3-6-10-18)13-21(24(17)29-2)19(14-26)15-27/h3-13,19,26-27H,14-16H2,1-2H3
InChIKeyCBMOXOJZGKGVKW-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.87
Rot. Bonds9

About phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate

phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate (PubChem CID 167335933) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
PubChem CID167335933
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Namephenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1c(C(CO)CO)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C25H26O6/c1-17-23(25(28)31-20-11-7-4-8-12-20)22(30-16-18-9-5-3-6-10-18)13-21(24(17)29-2)19(14-26)15-27/h3-13,19,26-27H,14-16H2,1-2H3
InChIKeyCBMOXOJZGKGVKW-UHFFFAOYSA-N
XLogP3.87
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
CID 126664130
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126585934
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate (CID 167335933) is phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate is COc1c(C(CO)CO)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is CBMOXOJZGKGVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-17-23(25(28)31-20-11-7-4-8-12-20)22(30-16-18-9-5-3-6-10-18)13-21(24(17)29-2)19(14-26)15-27/h3-13,19,26-27H,14-16H2,1-2H3.
What are the key properties of phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 422.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 167335933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).