(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

C30H35NO2 — CID 67597093

IUPAC(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@H](c1ccc(CCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChIInChI=1S/C30H35NO2/c32-26-16-17-29-27(21-26)30(28(22-33-29)24-10-4-1-5-11-24)25-14-12-23(13-15-25)9-3-2-6-18-31-19-7-8-20-31/h1,4-5,10-17,21,28,30,32H,2-3,6-9,18-20,22H2/t28-,30-/m0/s1
InChIKeyNNLMNAGGOCYDCC-JDXGNMNLSA-N
MW441.62 g/mol
LogP6.51
Rot. Bonds8

About (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 67597093) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID67597093
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@H](c1ccc(CCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChIInChI=1S/C30H35NO2/c32-26-16-17-29-27(21-26)30(28(22-33-29)24-10-4-1-5-11-24)25-14-12-23(13-15-25)9-3-2-6-18-31-19-7-8-20-31/h1,4-5,10-17,21,28,30,32H,2-3,6-9,18-20,22H2/t28-,30-/m0/s1
InChIKeyNNLMNAGGOCYDCC-JDXGNMNLSA-N
XLogP6.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 67597093) is (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)[C@H](c1ccc(CCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2.
What is the InChIKey of (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is NNLMNAGGOCYDCC-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H35NO2/c32-26-16-17-29-27(21-26)30(28(22-33-29)24-10-4-1-5-11-24)25-14-12-23(13-15-25)9-3-2-6-18-31-19-7-8-20-31/h1,4-5,10-17,21,28,30,32H,2-3,6-9,18-20,22H2/t28-,30-/m0/s1.
What are the key properties of (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 441.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 67597093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).