1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

C27H31NO3 — CID 46966069

IUPAC1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCc1ccc(C(O)CN2CCC3(CC2)CC(O)c2ccc4ccccc4c2O3)cc1C
InChIInChI=1S/C27H31NO3/c1-18-7-8-21(15-19(18)2)25(30)17-28-13-11-27(12-14-28)16-24(29)23-10-9-20-5-3-4-6-22(20)26(23)31-27/h3-10,15,24-25,29-30H,11-14,16-17H2,1-2H3
InChIKeyFZBKVWWYJKEWIF-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.84
Rot. Bonds3

About 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (PubChem CID 46966069) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
PubChem CID46966069
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCc1ccc(C(O)CN2CCC3(CC2)CC(O)c2ccc4ccccc4c2O3)cc1C
InChIInChI=1S/C27H31NO3/c1-18-7-8-21(15-19(18)2)25(30)17-28-13-11-27(12-14-28)16-24(29)23-10-9-20-5-3-4-6-22(20)26(23)31-27/h3-10,15,24-25,29-30H,11-14,16-17H2,1-2H3
InChIKeyFZBKVWWYJKEWIF-UHFFFAOYSA-N
XLogP4.84
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The IUPAC name of 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (CID 46966069) is 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The canonical SMILES for 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is Cc1ccc(C(O)CN2CCC3(CC2)CC(O)c2ccc4ccccc4c2O3)cc1C.
What is the InChIKey of 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The InChIKey is FZBKVWWYJKEWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-7-8-21(15-19(18)2)25(30)17-28-13-11-27(12-14-28)16-24(29)23-10-9-20-5-3-4-6-22(20)26(23)31-27/h3-10,15,24-25,29-30H,11-14,16-17H2,1-2H3.
What are the key properties of 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol has a molecular weight of 417.55 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 46966069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).