methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate

C29H38O9 — CID 90688610

IUPACmethyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate
SMILESCCOc1cc(C(C)(C)COC(=O)OCC(C)(C)c2ccc(C(=O)OC)c(OCC)c2)ccc1C(=O)OC
InChIInChI=1S/C29H38O9/c1-9-35-23-15-19(11-13-21(23)25(30)33-7)28(3,4)17-37-27(32)38-18-29(5,6)20-12-14-22(26(31)34-8)24(16-20)36-10-2/h11-16H,9-10,17-18H2,1-8H3
InChIKeyVCDBNWNYTUWGRZ-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.47
Rot. Bonds12

About methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate

methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate (PubChem CID 90688610) has the molecular formula C29H38O9 and a molecular weight of 530.61 g/mol. Its IUPAC name is methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate
PubChem CID90688610
Molecular FormulaC29H38O9
Molecular Weight530.61 g/mol
Exact Mass530.25
IUPAC Namemethyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate
SMILESCCOc1cc(C(C)(C)COC(=O)OCC(C)(C)c2ccc(C(=O)OC)c(OCC)c2)ccc1C(=O)OC
InChIInChI=1S/C29H38O9/c1-9-35-23-15-19(11-13-21(23)25(30)33-7)28(3,4)17-37-27(32)38-18-29(5,6)20-12-14-22(26(31)34-8)24(16-20)36-10-2/h11-16H,9-10,17-18H2,1-8H3
InChIKeyVCDBNWNYTUWGRZ-UHFFFAOYSA-N
XLogP5.47
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate?
The IUPAC name of methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate (CID 90688610) is methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate.
What is the SMILES notation for methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate?
The canonical SMILES for methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate is CCOc1cc(C(C)(C)COC(=O)OCC(C)(C)c2ccc(C(=O)OC)c(OCC)c2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate?
The InChIKey is VCDBNWNYTUWGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O9/c1-9-35-23-15-19(11-13-21(23)25(30)33-7)28(3,4)17-37-27(32)38-18-29(5,6)20-12-14-22(26(31)34-8)24(16-20)36-10-2/h11-16H,9-10,17-18H2,1-8H3.
What are the key properties of methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate?
methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate has a molecular weight of 530.61 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate is sourced from PubChem (CID 90688610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).