methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate

C23H26O9 — CID 23146933

IUPACmethyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate
SMILESCCc1c(OC(=O)OC)cc(OC(=O)OC)c(-c2cccc(C(=O)OC)c2)c1CCOC
InChIInChI=1S/C23H26O9/c1-6-16-17(10-11-27-2)20(14-8-7-9-15(12-14)21(24)28-3)19(32-23(26)30-5)13-18(16)31-22(25)29-4/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyXTLJQPNELMAVMM-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.18
Rot. Bonds8

About methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate

methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate (PubChem CID 23146933) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate
PubChem CID23146933
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Namemethyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate
SMILESCCc1c(OC(=O)OC)cc(OC(=O)OC)c(-c2cccc(C(=O)OC)c2)c1CCOC
InChIInChI=1S/C23H26O9/c1-6-16-17(10-11-27-2)20(14-8-7-9-15(12-14)21(24)28-3)19(32-23(26)30-5)13-18(16)31-22(25)29-4/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyXTLJQPNELMAVMM-UHFFFAOYSA-N
XLogP4.18
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol
CID 23147308
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930
methyl 3-(1-methoxybutan-2-ylcarbamoyl)benzoate
CID 23821566
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate
CID 174321079
4-ethyl-5-(2-methoxyethyl)-6-(3-methylphenyl)benzene-1,3-diol
CID 23147031
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374
2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid
CID 23146920
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
CID 70265363
CID 70265363
CID 159558349
CID 159558349
4-ethyl-5-(2-methoxyethyl)-6-phenylbenzene-1,3-diol
CID 23147068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate (CID 23146933) is methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate is CCc1c(OC(=O)OC)cc(OC(=O)OC)c(-c2cccc(C(=O)OC)c2)c1CCOC.
What is the InChIKey of methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate?
The InChIKey is XTLJQPNELMAVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O9/c1-6-16-17(10-11-27-2)20(14-8-7-9-15(12-14)21(24)28-3)19(32-23(26)30-5)13-18(16)31-22(25)29-4/h7-9,12-13H,6,10-11H2,1-5H3.
What are the key properties of methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate?
methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate has a molecular weight of 446.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethyl-4,6-bis(methoxycarbonyloxy)-2-(2-methoxyethyl)phenyl]benzoate is sourced from PubChem (CID 23146933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).