7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C25H25ClO6 — CID 91564943

IUPAC7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCCc1cccc(COC2=CC(=O)CC(C)C23Oc2c(Cl)c(OC)cc(OC)c2C3=O)c1
InChIInChI=1S/C25H25ClO6/c1-5-15-7-6-8-16(10-15)13-31-20-11-17(27)9-14(2)25(20)24(28)21-18(29-3)12-19(30-4)22(26)23(21)32-25/h6-8,10-12,14H,5,9,13H2,1-4H3
InChIKeyBMJLMLQBRCJSDJ-UHFFFAOYSA-N
MW456.92 g/mol
LogP4.94
Rot. Bonds6

About 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 91564943) has the molecular formula C25H25ClO6 and a molecular weight of 456.92 g/mol. Its IUPAC name is 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID91564943
Molecular FormulaC25H25ClO6
Molecular Weight456.92 g/mol
Exact Mass456.13
IUPAC Name7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCCc1cccc(COC2=CC(=O)CC(C)C23Oc2c(Cl)c(OC)cc(OC)c2C3=O)c1
InChIInChI=1S/C25H25ClO6/c1-5-15-7-6-8-16(10-15)13-31-20-11-17(27)9-14(2)25(20)24(28)21-18(29-3)12-19(30-4)22(26)23(21)32-25/h6-8,10-12,14H,5,9,13H2,1-4H3
InChIKeyBMJLMLQBRCJSDJ-UHFFFAOYSA-N
XLogP4.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 91564943) is 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is CCc1cccc(COC2=CC(=O)CC(C)C23Oc2c(Cl)c(OC)cc(OC)c2C3=O)c1.
What is the InChIKey of 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is BMJLMLQBRCJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO6/c1-5-15-7-6-8-16(10-15)13-31-20-11-17(27)9-14(2)25(20)24(28)21-18(29-3)12-19(30-4)22(26)23(21)32-25/h6-8,10-12,14H,5,9,13H2,1-4H3.
What are the key properties of 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 456.92 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 91564943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).