1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C22H23Cl2NO5 — CID 10479005

IUPAC1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(Oc2c(Cl)cc(NC(=O)C3(C(=O)O)CCC3)cc2Cl)cc(C(C)C)c1O
InChIInChI=1S/C22H23Cl2NO5/c1-11(2)15-10-14(7-12(3)18(15)26)30-19-16(23)8-13(9-17(19)24)25-20(27)22(21(28)29)5-4-6-22/h7-11,26H,4-6H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyJKBILZFKOGNLPV-UHFFFAOYSA-N
MW452.33 g/mol
LogP6.12
Rot. Bonds6

About 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 10479005) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID10479005
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(Oc2c(Cl)cc(NC(=O)C3(C(=O)O)CCC3)cc2Cl)cc(C(C)C)c1O
InChIInChI=1S/C22H23Cl2NO5/c1-11(2)15-10-14(7-12(3)18(15)26)30-19-16(23)8-13(9-17(19)24)25-20(27)22(21(28)29)5-4-6-22/h7-11,26H,4-6H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyJKBILZFKOGNLPV-UHFFFAOYSA-N
XLogP6.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 10479005) is 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is Cc1cc(Oc2c(Cl)cc(NC(=O)C3(C(=O)O)CCC3)cc2Cl)cc(C(C)C)c1O.
What is the InChIKey of 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is JKBILZFKOGNLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-11(2)15-10-14(7-12(3)18(15)26)30-19-16(23)8-13(9-17(19)24)25-20(27)22(21(28)29)5-4-6-22/h7-11,26H,4-6H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 452.33 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 10479005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).