N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C30H32FNO2 — CID 22261715

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESCC(C)c1ccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO2/c1-20(2)22-13-11-21(12-14-22)19-28(29(33)24-15-17-25(31)18-16-24)32-30(34)27-10-6-8-23-7-4-3-5-9-26(23)27/h5-6,8-18,20,28-29,33H,3-4,7,19H2,1-2H3,(H,32,34)
InChIKeySBGHCJSZBRHWPQ-UHFFFAOYSA-N
MW457.59 g/mol
LogP6.37
Rot. Bonds7

About N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 22261715) has the molecular formula C30H32FNO2 and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
PubChem CID22261715
Molecular FormulaC30H32FNO2
Molecular Weight457.59 g/mol
Exact Mass457.24
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESCC(C)c1ccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO2/c1-20(2)22-13-11-21(12-14-22)19-28(29(33)24-15-17-25(31)18-16-24)32-30(34)27-10-6-8-23-7-4-3-5-9-26(23)27/h5-6,8-18,20,28-29,33H,3-4,7,19H2,1-2H3,(H,32,34)
InChIKeySBGHCJSZBRHWPQ-UHFFFAOYSA-N
XLogP6.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 22261715) is N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is CC(C)c1ccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The InChIKey is SBGHCJSZBRHWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO2/c1-20(2)22-13-11-21(12-14-22)19-28(29(33)24-15-17-25(31)18-16-24)32-30(34)27-10-6-8-23-7-4-3-5-9-26(23)27/h5-6,8-18,20,28-29,33H,3-4,7,19H2,1-2H3,(H,32,34).
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 457.59 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 22261715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).