bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)

C88H96O22 — CID 174488693

IUPACbis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
SMILESCOC(=O)COc1ccccc1.COC(=O)COc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/2C9H10O3.6C9H10O2.2C8H8O2/c2*1-11-9(10)7-12-8-5-3-2-4-6-8;6*1-11-9(10)7-8-5-3-2-4-6-8;2*9-8(10)6-7-4-2-1-3-5-7/h2*2-6H,7H2,1H3;6*2-6H,7H2,1H3;2*1-5H,6H2,(H,9,10)
InChIKeyINORXQCXGKFFSI-UHFFFAOYSA-N
MW1505.71 g/mol
LogP13.52
Rot. Bonds22

About bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)

bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid) (PubChem CID 174488693) has the molecular formula C88H96O22 and a molecular weight of 1505.71 g/mol. Its IUPAC name is bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid).

Molecular Properties

Compound Namebis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
PubChem CID174488693
Molecular FormulaC88H96O22
Molecular Weight1505.71 g/mol
Exact Mass1504.64
IUPAC Namebis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
SMILESCOC(=O)COc1ccccc1.COC(=O)COc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/2C9H10O3.6C9H10O2.2C8H8O2/c2*1-11-9(10)7-12-8-5-3-2-4-6-8;6*1-11-9(10)7-8-5-3-2-4-6-8;2*9-8(10)6-7-4-2-1-3-5-7/h2*2-6H,7H2,1H3;6*2-6H,7H2,1H3;2*1-5H,6H2,(H,9,10)
InChIKeyINORXQCXGKFFSI-UHFFFAOYSA-N
XLogP13.52
TPSA303.46 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.71
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

CID 172801156
CID 172801156
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[2-(2-phenoxyacetyl)phenyl]acetate
CID 170143347
methyl 2-phenylacetate;pyridine
CID 22282999
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
methyl 2-phenoxyethaneperoxoate
CID 57363881
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916

Frequently Asked Questions

What is the IUPAC name of bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)?
The IUPAC name of bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid) (CID 174488693) is bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid).
What is the SMILES notation for bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)?
The canonical SMILES for bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid) is COC(=O)COc1ccccc1.COC(=O)COc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.O=C(O)Cc1ccccc1.
What is the InChIKey of bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)?
The InChIKey is INORXQCXGKFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O3.6C9H10O2.2C8H8O2/c2*1-11-9(10)7-12-8-5-3-2-4-6-8;6*1-11-9(10)7-8-5-3-2-4-6-8;2*9-8(10)6-7-4-2-1-3-5-7/h2*2-6H,7H2,1H3;6*2-6H,7H2,1H3;2*1-5H,6H2,(H,9,10).
What are the key properties of bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)?
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid) has a molecular weight of 1505.71 g/mol, XLogP of 13.52, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid) is sourced from PubChem (CID 174488693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).