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

C29H27F4NO4 — CID 22261954

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

N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 22261954) has the molecular formula C29H27F4NO4 and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
• PubChem CID: 22261954
• Molecular Formula: C29H27F4NO4
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
• SMILES: O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(O)c1)c1cccc2c1C=CCCC2
• InChI: InChI=1S/C29H27F4NO4/c30-28(31)29(32,33)38-22-12-4-7-18(15-22)16-25(26(36)20-10-5-11-21(35)17-20)34-27(37)24-14-6-9-19-8-2-1-3-13-23(19)24/h3-7,9-15,17,25-26,28,35-36H,1-2,8,16H2,(H,34,37)
• InChIKey: FMFOKACYBNJWRN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

The IUPAC name of N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 22261954) is N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

What is the SMILES notation for N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

The canonical SMILES for N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(O)c1)c1cccc2c1C=CCCC2.

What is the InChIKey of N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

The InChIKey is FMFOKACYBNJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO4/c30-28(31)29(32,33)38-22-12-4-7-18(15-22)16-25(26(36)20-10-5-11-21(35)17-20)34-27(37)24-14-6-9-19-8-2-1-3-13-23(19)24/h3-7,9-15,17,25-26,28,35-36H,1-2,8,16H2,(H,34,37).

What are the key properties of N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 22261954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).