(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate

C27H26O11 — CID 159767568

IUPAC(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate
SMILESCCOc1ccccc1COC(=O)O.COC(=O)c1ccccc1OC(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C17H14O7.C10H12O4/c1-21-15(18)11-7-3-5-9-13(11)23-17(20)24-14-10-6-4-8-12(14)16(19)22-2;1-2-13-9-6-4-3-5-8(9)7-14-10(11)12/h3-10H,1-2H3;3-6H,2,7H2,1H3,(H,11,12)
InChIKeyNFRVCXPHVFPDDD-UHFFFAOYSA-N
MW526.49 g/mol
LogP5.12
Rot. Bonds8

About (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate

(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate (PubChem CID 159767568) has the molecular formula C27H26O11 and a molecular weight of 526.49 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate
PubChem CID159767568
Molecular FormulaC27H26O11
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate
SMILESCCOc1ccccc1COC(=O)O.COC(=O)c1ccccc1OC(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C17H14O7.C10H12O4/c1-21-15(18)11-7-3-5-9-13(11)23-17(20)24-14-10-6-4-8-12(14)16(19)22-2;1-2-13-9-6-4-3-5-8(9)7-14-10(11)12/h3-10H,1-2H3;3-6H,2,7H2,1H3,(H,11,12)
InChIKeyNFRVCXPHVFPDDD-UHFFFAOYSA-N
XLogP5.12
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

(2-ethoxyphenyl)methyl phenyl carbonate
CID 69009806
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
[2-(2-ethoxybenzoyl)phenyl] hydrogen carbonate
CID 174463979
methyl 5-amino-2-(2-ethoxyphenyl)benzoate
CID 168665379
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
methyl 2-[(2-ethoxyphenoxy)methylcarbamoylamino]benzoate
CID 108877191
2-ethoxybenzenecarboperoxoic acid
CID 22314606
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
methyl 2-chloro-3-ethoxybenzoate
CID 153384236

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate?
The IUPAC name of (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate (CID 159767568) is (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate.
What is the SMILES notation for (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate?
The canonical SMILES for (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate is CCOc1ccccc1COC(=O)O.COC(=O)c1ccccc1OC(=O)Oc1ccccc1C(=O)OC.
What is the InChIKey of (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate?
The InChIKey is NFRVCXPHVFPDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7.C10H12O4/c1-21-15(18)11-7-3-5-9-13(11)23-17(20)24-14-10-6-4-8-12(14)16(19)22-2;1-2-13-9-6-4-3-5-8(9)7-14-10(11)12/h3-10H,1-2H3;3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate?
(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate has a molecular weight of 526.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate is sourced from PubChem (CID 159767568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).