2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid

C19H16Br2O6 — CID 164898575

IUPAC2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C(c2cc(O)cc(Br)c2)CC1c1cc(O)cc(Br)c1
InChIInChI=1S/C19H16Br2O6/c1-27-18(26)19(17(24)25)15(9-2-11(20)6-13(22)4-9)8-16(19)10-3-12(21)7-14(23)5-10/h2-7,15-16,22-23H,8H2,1H3,(H,24,25)
InChIKeyDCCHDHKYVJXFIQ-UHFFFAOYSA-N
MW500.14 g/mol
LogP4.14
Rot. Bonds4

About 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid

2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 164898575) has the molecular formula C19H16Br2O6 and a molecular weight of 500.14 g/mol. Its IUPAC name is 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid
PubChem CID164898575
Molecular FormulaC19H16Br2O6
Molecular Weight500.14 g/mol
Exact Mass497.93
IUPAC Name2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C(c2cc(O)cc(Br)c2)CC1c1cc(O)cc(Br)c1
InChIInChI=1S/C19H16Br2O6/c1-27-18(26)19(17(24)25)15(9-2-11(20)6-13(22)4-9)8-16(19)10-3-12(21)7-14(23)5-10/h2-7,15-16,22-23H,8H2,1H3,(H,24,25)
InChIKeyDCCHDHKYVJXFIQ-UHFFFAOYSA-N
XLogP4.14
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.14
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid (CID 164898575) is 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid is COC(=O)C1(C(=O)O)C(c2cc(O)cc(Br)c2)CC1c1cc(O)cc(Br)c1.
What is the InChIKey of 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is DCCHDHKYVJXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O6/c1-27-18(26)19(17(24)25)15(9-2-11(20)6-13(22)4-9)8-16(19)10-3-12(21)7-14(23)5-10/h2-7,15-16,22-23H,8H2,1H3,(H,24,25).
What are the key properties of 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid?
2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 500.14 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-bromo-5-hydroxyphenyl)-1-methoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164898575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).