2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid

C33H36O9 — CID 139063555

IUPAC2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccccc1/C=C/C(=O)O.CCOc1ccccc1[C@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2OCC)[C@H]1C(=O)O
InChIInChI=1S/C22H24O6.C11H12O3/c1-3-27-15-11-7-5-9-13(15)17-19(21(23)24)18(20(17)22(25)26)14-10-6-8-12-16(14)28-4-2;1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h5-12,17-20H,3-4H2,1-2H3,(H,23,24)(H,25,26);3-8H,2H2,1H3,(H,12,13)/b;8-7+/t17-,18+,19+,20-;
InChIKeyKOWJJOONKCKVAY-JHGJVPLBSA-N
MW576.64 g/mol
LogP5.95
Rot. Bonds12

About 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid

2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid (PubChem CID 139063555) has the molecular formula C33H36O9 and a molecular weight of 576.64 g/mol. Its IUPAC name is 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid
PubChem CID139063555
Molecular FormulaC33H36O9
Molecular Weight576.64 g/mol
Exact Mass576.24
IUPAC Name2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccccc1/C=C/C(=O)O.CCOc1ccccc1[C@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2OCC)[C@H]1C(=O)O
InChIInChI=1S/C22H24O6.C11H12O3/c1-3-27-15-11-7-5-9-13(15)17-19(21(23)24)18(20(17)22(25)26)14-10-6-8-12-16(14)28-4-2;1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h5-12,17-20H,3-4H2,1-2H3,(H,23,24)(H,25,26);3-8H,2H2,1H3,(H,12,13)/b;8-7+/t17-,18+,19+,20-;
InChIKeyKOWJJOONKCKVAY-JHGJVPLBSA-N
XLogP5.95
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid (CID 139063555) is 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid is CCOc1ccccc1/C=C/C(=O)O.CCOc1ccccc1[C@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2OCC)[C@H]1C(=O)O.
What is the InChIKey of 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is KOWJJOONKCKVAY-JHGJVPLBSA-N. The full InChI is InChI=1S/C22H24O6.C11H12O3/c1-3-27-15-11-7-5-9-13(15)17-19(21(23)24)18(20(17)22(25)26)14-10-6-8-12-16(14)28-4-2;1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h5-12,17-20H,3-4H2,1-2H3,(H,23,24)(H,25,26);3-8H,2H2,1H3,(H,12,13)/b;8-7+/t17-,18+,19+,20-;.
What are the key properties of 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid?
2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 576.64 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139063555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).