(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate

C24H32O5 — CID 142647275

IUPAC(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
SMILESCCCOc1cc(C(=O)Oc2cc(C)ccc2C(C)C)cc(OC)c1OCCC
InChIInChI=1S/C24H32O5/c1-7-11-27-22-15-18(14-21(26-6)23(22)28-12-8-2)24(25)29-20-13-17(5)9-10-19(20)16(3)4/h9-10,13-16H,7-8,11-12H2,1-6H3
InChIKeySMMZGUAXEBIWDE-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.92
Rot. Bonds10

About (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate

(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate (PubChem CID 142647275) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
PubChem CID142647275
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
SMILESCCCOc1cc(C(=O)Oc2cc(C)ccc2C(C)C)cc(OC)c1OCCC
InChIInChI=1S/C24H32O5/c1-7-11-27-22-15-18(14-21(26-6)23(22)28-12-8-2)24(25)29-20-13-17(5)9-10-19(20)16(3)4/h9-10,13-16H,7-8,11-12H2,1-6H3
InChIKeySMMZGUAXEBIWDE-UHFFFAOYSA-N
XLogP5.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.92
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-bis(phenylmethoxy)benzoate
CID 11081570
(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate
CID 23010933
methyl 3,4,5-tripropoxybenzoate
CID 19820325
3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 20990035
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
CID 2461110
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
CID 2934936

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate (CID 142647275) is (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate is CCCOc1cc(C(=O)Oc2cc(C)ccc2C(C)C)cc(OC)c1OCCC.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate?
The InChIKey is SMMZGUAXEBIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-7-11-27-22-15-18(14-21(26-6)23(22)28-12-8-2)24(25)29-20-13-17(5)9-10-19(20)16(3)4/h9-10,13-16H,7-8,11-12H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate?
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate has a molecular weight of 400.52 g/mol, XLogP of 5.92, 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-dipropoxybenzoate is sourced from PubChem (CID 142647275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).