(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine

C29H37NO4 — CID 142952789

IUPAC(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
SMILESC[C@H]1CCOc2cc(O)ccc21.Oc1ccccc1.c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C13H19NO.C10H12O2.C6H6O/c1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14;1-7-4-5-12-10-6-8(11)2-3-9(7)10;7-6-4-2-1-3-5-6/h1,3-4,7-8H,2,5-6,9-12H2;2-3,6-7,11H,4-5H2,1H3;1-5,7H/t;7-;/m.0./s1
InChIKeyKGHOVHLEKAYRAC-IXSARBFQSA-N
MW463.62 g/mol
LogP6.22
Rot. Bonds4

About (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine

(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine (PubChem CID 142952789) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine.

Molecular Properties

Compound Name(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
PubChem CID142952789
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
SMILESC[C@H]1CCOc2cc(O)ccc21.Oc1ccccc1.c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C13H19NO.C10H12O2.C6H6O/c1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14;1-7-4-5-12-10-6-8(11)2-3-9(7)10;7-6-4-2-1-3-5-6/h1,3-4,7-8H,2,5-6,9-12H2;2-3,6-7,11H,4-5H2,1H3;1-5,7H/t;7-;/m.0./s1
InChIKeyKGHOVHLEKAYRAC-IXSARBFQSA-N
XLogP6.22
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine
CID 142137642
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;2-methyl-1-(2-phenoxyethyl)pyrrolidine;phenol
CID 142952767
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 86757590
3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-2,3-dihydrochromen-7-ol
CID 74047256
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
CID 142952864
2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 142818581
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 142952877
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine?
The IUPAC name of (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine (CID 142952789) is (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine.
What is the SMILES notation for (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine?
The canonical SMILES for (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine is C[C@H]1CCOc2cc(O)ccc21.Oc1ccccc1.c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine?
The InChIKey is KGHOVHLEKAYRAC-IXSARBFQSA-N. The full InChI is InChI=1S/C13H19NO.C10H12O2.C6H6O/c1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14;1-7-4-5-12-10-6-8(11)2-3-9(7)10;7-6-4-2-1-3-5-6/h1,3-4,7-8H,2,5-6,9-12H2;2-3,6-7,11H,4-5H2,1H3;1-5,7H/t;7-;/m.0./s1.
What are the key properties of (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine?
(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine has a molecular weight of 463.62 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine is sourced from PubChem (CID 142952789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).