(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

C29H33NO3 — CID 67603491

IUPAC(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)C(c1ccc(OCCCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2
InChIInChI=1S/C29H33NO3/c31-24-12-15-28-26(20-24)29(27(21-33-28)22-8-3-1-4-9-22)23-10-13-25(14-11-23)32-19-7-18-30-16-5-2-6-17-30/h1,3-4,8-15,20,27,29,31H,2,5-7,16-19,21H2/t27-,29?/m1/s1
InChIKeyHTDSNVFKLCFEPZ-SCBLGKRXSA-N
MW443.59 g/mol
LogP5.96
Rot. Bonds7

About (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 67603491) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID67603491
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)C(c1ccc(OCCCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2
InChIInChI=1S/C29H33NO3/c31-24-12-15-28-26(20-24)29(27(21-33-28)22-8-3-1-4-9-22)23-10-13-25(14-11-23)32-19-7-18-30-16-5-2-6-17-30/h1,3-4,8-15,20,27,29,31H,2,5-7,16-19,21H2/t27-,29?/m1/s1
InChIKeyHTDSNVFKLCFEPZ-SCBLGKRXSA-N
XLogP5.96
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 67603491) is (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)C(c1ccc(OCCCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is HTDSNVFKLCFEPZ-SCBLGKRXSA-N. The full InChI is InChI=1S/C29H33NO3/c31-24-12-15-28-26(20-24)29(27(21-33-28)22-8-3-1-4-9-22)23-10-13-25(14-11-23)32-19-7-18-30-16-5-2-6-17-30/h1,3-4,8-15,20,27,29,31H,2,5-7,16-19,21H2/t27-,29?/m1/s1.
What are the key properties of (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 443.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 67603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).