1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde

C27H27NO3 — CID 155196578

IUPAC1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(C3c4ccc(O)cc4OCC3c3ccccc3)cc2)CC1
InChIInChI=1S/C27H27NO3/c29-17-19-12-14-28(15-13-19)22-8-6-21(7-9-22)27-24-11-10-23(30)16-26(24)31-18-25(27)20-4-2-1-3-5-20/h1-11,16-17,19,25,27,30H,12-15,18H2
InChIKeyKUTDPHWPYIHVBD-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.12
Rot. Bonds4

About 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde

1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde (PubChem CID 155196578) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
PubChem CID155196578
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(C3c4ccc(O)cc4OCC3c3ccccc3)cc2)CC1
InChIInChI=1S/C27H27NO3/c29-17-19-12-14-28(15-13-19)22-8-6-21(7-9-22)27-24-11-10-23(30)16-26(24)31-18-25(27)20-4-2-1-3-5-20/h1-11,16-17,19,25,27,30H,12-15,18H2
InChIKeyKUTDPHWPYIHVBD-UHFFFAOYSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde (CID 155196578) is 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(C3c4ccc(O)cc4OCC3c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde?
The InChIKey is KUTDPHWPYIHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-17-19-12-14-28(15-13-19)22-8-6-21(7-9-22)27-24-11-10-23(30)16-26(24)31-18-25(27)20-4-2-1-3-5-20/h1-11,16-17,19,25,27,30H,12-15,18H2.
What are the key properties of 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde?
1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde has a molecular weight of 413.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 155196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).