2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

C23H21Cl2NO4 — CID 23585395

IUPAC2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(Cl)cc3Cl)o1)CC2
InChIInChI=1S/C23H21Cl2NO4/c24-17-2-5-20(21(25)12-17)22-6-4-19(30-22)13-26-9-7-15-1-3-18(29-14-23(27)28)11-16(15)8-10-26/h1-6,11-12H,7-10,13-14H2,(H,27,28)
InChIKeySCECJCWQGYELOM-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.32
Rot. Bonds6

About 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 23585395) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
PubChem CID23585395
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(Cl)cc3Cl)o1)CC2
InChIInChI=1S/C23H21Cl2NO4/c24-17-2-5-20(21(25)12-17)22-6-4-19(30-22)13-26-9-7-15-1-3-18(29-14-23(27)28)11-16(15)8-10-26/h1-6,11-12H,7-10,13-14H2,(H,27,28)
InChIKeySCECJCWQGYELOM-UHFFFAOYSA-N
XLogP5.32
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 23585395) is 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(Cl)cc3Cl)o1)CC2.
What is the InChIKey of 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The InChIKey is SCECJCWQGYELOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c24-17-2-5-20(21(25)12-17)22-6-4-19(30-22)13-26-9-7-15-1-3-18(29-14-23(27)28)11-16(15)8-10-26/h1-6,11-12H,7-10,13-14H2,(H,27,28).
What are the key properties of 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 446.33 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 23585395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).