[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid

C25H25NO3 — CID 68963634

IUPAC[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCc1ccccc1-c1cccc2c1OC(CC(Cc1ccccc1)NC(=O)O)C2
InChIInChI=1S/C25H25NO3/c1-17-8-5-6-12-22(17)23-13-7-11-19-15-21(29-24(19)23)16-20(26-25(27)28)14-18-9-3-2-4-10-18/h2-13,20-21,26H,14-16H2,1H3,(H,27,28)
InChIKeyNBVLAAGFVAMLSI-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.23
Rot. Bonds6

About [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid

[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid (PubChem CID 68963634) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid
PubChem CID68963634
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCc1ccccc1-c1cccc2c1OC(CC(Cc1ccccc1)NC(=O)O)C2
InChIInChI=1S/C25H25NO3/c1-17-8-5-6-12-22(17)23-13-7-11-19-15-21(29-24(19)23)16-20(26-25(27)28)14-18-9-3-2-4-10-18/h2-13,20-21,26H,14-16H2,1H3,(H,27,28)
InChIKeyNBVLAAGFVAMLSI-UHFFFAOYSA-N
XLogP5.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid (CID 68963634) is [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid is Cc1ccccc1-c1cccc2c1OC(CC(Cc1ccccc1)NC(=O)O)C2.
What is the InChIKey of [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is NBVLAAGFVAMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-17-8-5-6-12-22(17)23-13-7-11-19-15-21(29-24(19)23)16-20(26-25(27)28)14-18-9-3-2-4-10-18/h2-13,20-21,26H,14-16H2,1H3,(H,27,28).
What are the key properties of [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid?
[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 387.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 68963634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).