methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate

C32H36N2O5 — CID 177190798

IUPACmethoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate
SMILESCCc1c(C)c(C(=O)OCOC)c(C)c(C)c1Oc1nc(C)nc2c(C)c(OCc3ccccc3)cc(C)c12
InChIInChI=1S/C32H36N2O5/c1-9-25-21(5)28(32(35)38-17-36-8)19(3)20(4)30(25)39-31-27-18(2)15-26(22(6)29(27)33-23(7)34-31)37-16-24-13-11-10-12-14-24/h10-15H,9,16-17H2,1-8H3
InChIKeyYSADJUCFQCUCEI-UHFFFAOYSA-N
MW528.65 g/mol
LogP7.17
Rot. Bonds9

About methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate

methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate (PubChem CID 177190798) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate
PubChem CID177190798
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Namemethoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate
SMILESCCc1c(C)c(C(=O)OCOC)c(C)c(C)c1Oc1nc(C)nc2c(C)c(OCc3ccccc3)cc(C)c12
InChIInChI=1S/C32H36N2O5/c1-9-25-21(5)28(32(35)38-17-36-8)19(3)20(4)30(25)39-31-27-18(2)15-26(22(6)29(27)33-23(7)34-31)37-16-24-13-11-10-12-14-24/h10-15H,9,16-17H2,1-8H3
InChIKeyYSADJUCFQCUCEI-UHFFFAOYSA-N
XLogP7.17
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate?
The IUPAC name of methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate (CID 177190798) is methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate.
What is the SMILES notation for methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate?
The canonical SMILES for methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate is CCc1c(C)c(C(=O)OCOC)c(C)c(C)c1Oc1nc(C)nc2c(C)c(OCc3ccccc3)cc(C)c12.
What is the InChIKey of methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate?
The InChIKey is YSADJUCFQCUCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-9-25-21(5)28(32(35)38-17-36-8)19(3)20(4)30(25)39-31-27-18(2)15-26(22(6)29(27)33-23(7)34-31)37-16-24-13-11-10-12-14-24/h10-15H,9,16-17H2,1-8H3.
What are the key properties of methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate?
methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate has a molecular weight of 528.65 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-ethyl-2,5,6-trimethyl-4-(2,5,8-trimethyl-7-phenylmethoxyquinazolin-4-yl)oxybenzoate is sourced from PubChem (CID 177190798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).