2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H31NO5 — CID 77385575

IUPAC2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(CNc2ccc3c(c2)OCC3CC(=O)O)c(C)c1C1=CCC2(CC1)OCCO2
InChIInChI=1S/C27H31NO5/c1-17-3-4-20(18(2)26(17)19-7-9-27(10-8-19)32-11-12-33-27)15-28-22-5-6-23-21(13-25(29)30)16-31-24(23)14-22/h3-7,14,21,28H,8-13,15-16H2,1-2H3,(H,29,30)
InChIKeyXMPFWBOTCAMJAZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.18
Rot. Bonds6

About 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77385575) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77385575
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(CNc2ccc3c(c2)OCC3CC(=O)O)c(C)c1C1=CCC2(CC1)OCCO2
InChIInChI=1S/C27H31NO5/c1-17-3-4-20(18(2)26(17)19-7-9-27(10-8-19)32-11-12-33-27)15-28-22-5-6-23-21(13-25(29)30)16-31-24(23)14-22/h3-7,14,21,28H,8-13,15-16H2,1-2H3,(H,29,30)
InChIKeyXMPFWBOTCAMJAZ-UHFFFAOYSA-N
XLogP5.18
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77385575) is 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc(CNc2ccc3c(c2)OCC3CC(=O)O)c(C)c1C1=CCC2(CC1)OCCO2.
What is the InChIKey of 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XMPFWBOTCAMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17-3-4-20(18(2)26(17)19-7-9-27(10-8-19)32-11-12-33-27)15-28-22-5-6-23-21(13-25(29)30)16-31-24(23)14-22/h3-7,14,21,28H,8-13,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 449.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77385575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).