(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate

C32H32O5 — CID 11081570

IUPAC(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate
SMILESCOc1cc(C(=O)Oc2cc(C)ccc2C(C)C)cc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C32H32O5/c1-22(2)27-16-15-23(3)17-28(27)37-32(33)26-18-29(34-4)31(36-21-25-13-9-6-10-14-25)30(19-26)35-20-24-11-7-5-8-12-24/h5-19,22H,20-21H2,1-4H3
InChIKeyJPZCTNRAZCXXRS-UHFFFAOYSA-N
MW496.60 g/mol
LogP7.50
Rot. Bonds10

About (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate

(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate (PubChem CID 11081570) has the molecular formula C32H32O5 and a molecular weight of 496.60 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate
PubChem CID11081570
Molecular FormulaC32H32O5
Molecular Weight496.60 g/mol
Exact Mass496.22
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate
SMILESCOc1cc(C(=O)Oc2cc(C)ccc2C(C)C)cc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C32H32O5/c1-22(2)27-16-15-23(3)17-28(27)37-32(33)26-18-29(34-4)31(36-21-25-13-9-6-10-14-25)30(19-26)35-20-24-11-7-5-8-12-24/h5-19,22H,20-21H2,1-4H3
InChIKeyJPZCTNRAZCXXRS-UHFFFAOYSA-N
XLogP7.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
CID 142647275
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate
CID 23010933
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanol
CID 115969368
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
N-(2-fluoro-5-methylphenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9455251
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688691
3,5-dimethoxy-N-(2-methylpropyl)-4-phenylmethoxy-N-propan-2-ylbenzamide
CID 55602174
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate (CID 11081570) is (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate is COc1cc(C(=O)Oc2cc(C)ccc2C(C)C)cc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The InChIKey is JPZCTNRAZCXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O5/c1-22(2)27-16-15-23(3)17-28(27)37-32(33)26-18-29(34-4)31(36-21-25-13-9-6-10-14-25)30(19-26)35-20-24-11-7-5-8-12-24/h5-19,22H,20-21H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate?
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate has a molecular weight of 496.60 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 11081570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).