1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine

C27H29NO2 — CID 14783136

IUPAC1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
SMILESc1ccc(C2Cc3ccccc3OC2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2
InChIKeyAMSFCOQDMBAQPY-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.62
Rot. Bonds6

About 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine

1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 14783136) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
PubChem CID14783136
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
SMILESc1ccc(C2Cc3ccccc3OC2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2
InChIKeyAMSFCOQDMBAQPY-UHFFFAOYSA-N
XLogP5.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine (CID 14783136) is 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine is c1ccc(C2Cc3ccccc3OC2c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
The InChIKey is AMSFCOQDMBAQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2.
What are the key properties of 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 399.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 14783136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).