3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol

C34H43NO2 — CID 57157982

IUPAC3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OCC(c1ccccc1)C2c1ccc(CCCCCCCCCN2CCCC2)cc1
InChIInChI=1S/C34H43NO2/c36-30-20-21-31-33(25-30)37-26-32(28-14-8-6-9-15-28)34(31)29-18-16-27(17-19-29)13-7-4-2-1-3-5-10-22-35-23-11-12-24-35/h6,8-9,14-21,25,32,34,36H,1-5,7,10-13,22-24,26H2
InChIKeySUOFYEUTVQTQSH-UHFFFAOYSA-N
MW497.72 g/mol
LogP8.07
Rot. Bonds12

About 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol

3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 57157982) has the molecular formula C34H43NO2 and a molecular weight of 497.72 g/mol. Its IUPAC name is 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID57157982
Molecular FormulaC34H43NO2
Molecular Weight497.72 g/mol
Exact Mass497.33
IUPAC Name3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OCC(c1ccccc1)C2c1ccc(CCCCCCCCCN2CCCC2)cc1
InChIInChI=1S/C34H43NO2/c36-30-20-21-31-33(25-30)37-26-32(28-14-8-6-9-15-28)34(31)29-18-16-27(17-19-29)13-7-4-2-1-3-5-10-22-35-23-11-12-24-35/h6,8-9,14-21,25,32,34,36H,1-5,7,10-13,22-24,26H2
InChIKeySUOFYEUTVQTQSH-UHFFFAOYSA-N
XLogP8.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 58.07
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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Related Compounds

(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67597093
(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67596177
(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67595948
(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54116370
4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67596101
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
(3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67597433
(3S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603321
(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67595481
(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 157198591
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67595416

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 57157982) is 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OCC(c1ccccc1)C2c1ccc(CCCCCCCCCN2CCCC2)cc1.
What is the InChIKey of 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is SUOFYEUTVQTQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO2/c36-30-20-21-31-33(25-30)37-26-32(28-14-8-6-9-15-28)34(31)29-18-16-27(17-19-29)13-7-4-2-1-3-5-10-22-35-23-11-12-24-35/h6,8-9,14-21,25,32,34,36H,1-5,7,10-13,22-24,26H2.
What are the key properties of 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 497.72 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 57157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).