2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid

C20H14I2O3 — CID 130342644

IUPAC2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(-c3cccc(I)c3)c(I)c2)c(C(=O)O)c1
InChIInChI=1S/C20H14I2O3/c1-25-15-6-8-16(18(11-15)20(23)24)13-5-7-17(19(22)10-13)12-3-2-4-14(21)9-12/h2-11H,1H3,(H,23,24)
InChIKeyCIHDRGWXNNODKQ-UHFFFAOYSA-N
MW556.14 g/mol
LogP5.94
Rot. Bonds4

About 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid

2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid (PubChem CID 130342644) has the molecular formula C20H14I2O3 and a molecular weight of 556.14 g/mol. Its IUPAC name is 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid
PubChem CID130342644
Molecular FormulaC20H14I2O3
Molecular Weight556.14 g/mol
Exact Mass555.90
IUPAC Name2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(-c3cccc(I)c3)c(I)c2)c(C(=O)O)c1
InChIInChI=1S/C20H14I2O3/c1-25-15-6-8-16(18(11-15)20(23)24)13-5-7-17(19(22)10-13)12-3-2-4-14(21)9-12/h2-11H,1H3,(H,23,24)
InChIKeyCIHDRGWXNNODKQ-UHFFFAOYSA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
2-(3-acetamidophenyl)-5-methoxybenzoic acid
CID 53227035
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
CID 116545184
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
CID 53228031
5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
1-(3-fluorophenyl)-2-iodo-4-methoxybenzene
CID 172675013
2-(furan-3-yl)-5-methoxybenzoic acid
CID 63948118
5-methoxy-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423926
2-(3-chloro-5-methylphenyl)-5-methoxybenzoic acid
CID 53226719

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid (CID 130342644) is 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid is COc1ccc(-c2ccc(-c3cccc(I)c3)c(I)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is CIHDRGWXNNODKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14I2O3/c1-25-15-6-8-16(18(11-15)20(23)24)13-5-7-17(19(22)10-13)12-3-2-4-14(21)9-12/h2-11H,1H3,(H,23,24).
What are the key properties of 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid?
2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 556.14 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 130342644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).