[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid

C26H27NO3 — CID 68963964

IUPAC[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCC(C)c1ccccc1-c1cccc2c1OC(C(Cc1ccccc1)NC(=O)O)C2
InChIInChI=1S/C26H27NO3/c1-17(2)20-12-6-7-13-21(20)22-14-8-11-19-16-24(30-25(19)22)23(27-26(28)29)15-18-9-4-3-5-10-18/h3-14,17,23-24,27H,15-16H2,1-2H3,(H,28,29)
InChIKeyDGJCCQXKAFYMKF-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.66
Rot. Bonds6

About [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid

[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid (PubChem CID 68963964) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid
PubChem CID68963964
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCC(C)c1ccccc1-c1cccc2c1OC(C(Cc1ccccc1)NC(=O)O)C2
InChIInChI=1S/C26H27NO3/c1-17(2)20-12-6-7-13-21(20)22-14-8-11-19-16-24(30-25(19)22)23(27-26(28)29)15-18-9-4-3-5-10-18/h3-14,17,23-24,27H,15-16H2,1-2H3,(H,28,29)
InChIKeyDGJCCQXKAFYMKF-UHFFFAOYSA-N
XLogP5.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid?
The IUPAC name of [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid (CID 68963964) is [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid?
The canonical SMILES for [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid is CC(C)c1ccccc1-c1cccc2c1OC(C(Cc1ccccc1)NC(=O)O)C2.
What is the InChIKey of [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid?
The InChIKey is DGJCCQXKAFYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-17(2)20-12-6-7-13-21(20)22-14-8-11-19-16-24(30-25(19)22)23(27-26(28)29)15-18-9-4-3-5-10-18/h3-14,17,23-24,27H,15-16H2,1-2H3,(H,28,29).
What are the key properties of [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid?
[2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid has a molecular weight of 401.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-[7-(2-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 68963964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).