N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide

C31H36FNO2 — CID 23114365

IUPACN-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCc1c(NC(=O)CC(C)(C)C)c(C)c2c(c1-c1cccc(F)c1)OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C31H36FNO2/c1-18(2)21-11-13-22(14-12-21)25-17-35-30-27(23-9-8-10-24(32)15-23)19(3)29(20(4)28(25)30)33-26(34)16-31(5,6)7/h8-15,18,25H,16-17H2,1-7H3,(H,33,34)
InChIKeyZVTUVUWZYCRANS-UHFFFAOYSA-N
MW473.63 g/mol
LogP8.13
Rot. Bonds5

About N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide

N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (PubChem CID 23114365) has the molecular formula C31H36FNO2 and a molecular weight of 473.63 g/mol. Its IUPAC name is N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
PubChem CID23114365
Molecular FormulaC31H36FNO2
Molecular Weight473.63 g/mol
Exact Mass473.27
IUPAC NameN-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCc1c(NC(=O)CC(C)(C)C)c(C)c2c(c1-c1cccc(F)c1)OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C31H36FNO2/c1-18(2)21-11-13-22(14-12-21)25-17-35-30-27(23-9-8-10-24(32)15-23)19(3)29(20(4)28(25)30)33-26(34)16-31(5,6)7/h8-15,18,25H,16-17H2,1-7H3,(H,33,34)
InChIKeyZVTUVUWZYCRANS-UHFFFAOYSA-N
XLogP8.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (CID 23114365) is N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is Cc1c(NC(=O)CC(C)(C)C)c(C)c2c(c1-c1cccc(F)c1)OCC2c1ccc(C(C)C)cc1.
What is the InChIKey of N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The InChIKey is ZVTUVUWZYCRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO2/c1-18(2)21-11-13-22(14-12-21)25-17-35-30-27(23-9-8-10-24(32)15-23)19(3)29(20(4)28(25)30)33-26(34)16-31(5,6)7/h8-15,18,25H,16-17H2,1-7H3,(H,33,34).
What are the key properties of N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide has a molecular weight of 473.63 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-fluorophenyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23114365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).