carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran

C22H25ClO5 — CID 89454504

IUPACcarbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(Cl)cc(COc3ccc(CC4CC4)cc3)c2O1.O=C(O)O
InChIInChI=1S/C21H23ClO2.CH2O3/c1-21(2)12-16-10-18(22)11-17(20(16)24-21)13-23-19-7-5-15(6-8-19)9-14-3-4-14;2-1(3)4/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3;(H2,2,3,4)
InChIKeyHSDZIMXKXVCWMB-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.81
Rot. Bonds5

About carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran

carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 89454504) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Namecarbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID89454504
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Namecarbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(Cl)cc(COc3ccc(CC4CC4)cc3)c2O1.O=C(O)O
InChIInChI=1S/C21H23ClO2.CH2O3/c1-21(2)12-16-10-18(22)11-17(20(16)24-21)13-23-19-7-5-15(6-8-19)9-14-3-4-14;2-1(3)4/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3;(H2,2,3,4)
InChIKeyHSDZIMXKXVCWMB-UHFFFAOYSA-N
XLogP5.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran (CID 89454504) is carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(Cl)cc(COc3ccc(CC4CC4)cc3)c2O1.O=C(O)O.
What is the InChIKey of carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is HSDZIMXKXVCWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO2.CH2O3/c1-21(2)12-16-10-18(22)11-17(20(16)24-21)13-23-19-7-5-15(6-8-19)9-14-3-4-14;2-1(3)4/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran?
carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 404.89 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 89454504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).