(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate

C18H18Cl2O4 — CID 18835052

IUPAC(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C18H18Cl2O4/c1-9-15-12(21)7-18(2,3)8-14(15)23-16(9)17(22)24-13-5-4-10(19)6-11(13)20/h4-6,12,21H,7-8H2,1-3H3
InChIKeyZIZWCOPYHCAXOV-UHFFFAOYSA-N
MW369.24 g/mol
LogP5.12
Rot. Bonds2

About (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate

(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate (PubChem CID 18835052) has the molecular formula C18H18Cl2O4 and a molecular weight of 369.24 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate
PubChem CID18835052
Molecular FormulaC18H18Cl2O4
Molecular Weight369.24 g/mol
Exact Mass368.06
IUPAC Name(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C18H18Cl2O4/c1-9-15-12(21)7-18(2,3)8-14(15)23-16(9)17(22)24-13-5-4-10(19)6-11(13)20/h4-6,12,21H,7-8H2,1-3H3
InChIKeyZIZWCOPYHCAXOV-UHFFFAOYSA-N
XLogP5.12
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.24
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
CID 41064247
(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307723
N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18834996
(4R)-4-hydroxy-N-(2-methoxyethyl)-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307692
[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 7581205
(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 7377983
(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162408
[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
CID 27307701
4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18835011
(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156701
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate (CID 18835052) is (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1C(O)CC(C)(C)C2.
What is the InChIKey of (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate?
The InChIKey is ZIZWCOPYHCAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O4/c1-9-15-12(21)7-18(2,3)8-14(15)23-16(9)17(22)24-13-5-4-10(19)6-11(13)20/h4-6,12,21H,7-8H2,1-3H3.
What are the key properties of (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate?
(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate has a molecular weight of 369.24 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18835052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).