2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid

C47H42O12P2 — CID 71033966

IUPAC2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid
SMILESCOC(=O)Cc1ccc(OP(Oc2ccc(CC(=O)O)cc2)c2ccc(-c3ccc(P(Oc4ccc(CC(=O)OC)cc4)Oc4ccc(CC(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H42O12P2/c1-53-45(50)29-33-6-18-39(19-7-33)57-60(56-38-16-4-32(5-17-38)28-44(48)49)42-24-12-36(13-25-42)37-14-26-43(27-15-37)61(58-40-20-8-34(9-21-40)30-46(51)54-2)59-41-22-10-35(11-23-41)31-47(52)55-3/h4-27H,28-31H2,1-3H3,(H,48,49)
InChIKeyOSJIRDKTKXAQJQ-UHFFFAOYSA-N
MW860.79 g/mol
LogP8.32
Rot. Bonds19

About 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid

2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid (PubChem CID 71033966) has the molecular formula C47H42O12P2 and a molecular weight of 860.79 g/mol. Its IUPAC name is 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid
PubChem CID71033966
Molecular FormulaC47H42O12P2
Molecular Weight860.79 g/mol
Exact Mass860.22
IUPAC Name2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid
SMILESCOC(=O)Cc1ccc(OP(Oc2ccc(CC(=O)O)cc2)c2ccc(-c3ccc(P(Oc4ccc(CC(=O)OC)cc4)Oc4ccc(CC(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H42O12P2/c1-53-45(50)29-33-6-18-39(19-7-33)57-60(56-38-16-4-32(5-17-38)28-44(48)49)42-24-12-36(13-25-42)37-14-26-43(27-15-37)61(58-40-20-8-34(9-21-40)30-46(51)54-2)59-41-22-10-35(11-23-41)31-47(52)55-3/h4-27H,28-31H2,1-3H3,(H,48,49)
InChIKeyOSJIRDKTKXAQJQ-UHFFFAOYSA-N
XLogP8.32
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.79
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
CID 172801156
CID 172801156
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
methyl 2-[4-(furan-2-yl)phenyl]acetate
CID 168524506
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid (CID 71033966) is 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid is COC(=O)Cc1ccc(OP(Oc2ccc(CC(=O)O)cc2)c2ccc(-c3ccc(P(Oc4ccc(CC(=O)OC)cc4)Oc4ccc(CC(=O)OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid?
The InChIKey is OSJIRDKTKXAQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O12P2/c1-53-45(50)29-33-6-18-39(19-7-33)57-60(56-38-16-4-32(5-17-38)28-44(48)49)42-24-12-36(13-25-42)37-14-26-43(27-15-37)61(58-40-20-8-34(9-21-40)30-46(51)54-2)59-41-22-10-35(11-23-41)31-47(52)55-3/h4-27H,28-31H2,1-3H3,(H,48,49).
What are the key properties of 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid?
2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid has a molecular weight of 860.79 g/mol, XLogP of 8.32, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-bis[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanylphenyl]phenyl]-[4-(2-methoxy-2-oxoethyl)phenoxy]phosphanyl]oxyphenyl]acetic acid is sourced from PubChem (CID 71033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).