piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol

C40H50N2O4 — CID 139194383

IUPACpiperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol
SMILESC1CNCCN1.CC1(C)C[C@@](C)(c2ccc(O)cc2)c2ccccc2O1.CC1(C)C[C@](C)(c2ccc(O)cc2)c2ccccc2O1
InChIInChI=1S/2C18H20O2.C4H10N2/c2*1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17;1-2-6-4-3-5-1/h2*4-11,19H,12H2,1-3H3;5-6H,1-4H2/t2*18-;/m10./s1
InChIKeyKUKRLTTZNYPGBB-OZRDHYJWSA-N
MW622.85 g/mol
LogP7.70
Rot. Bonds2

About piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol

piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol (PubChem CID 139194383) has the molecular formula C40H50N2O4 and a molecular weight of 622.85 g/mol. Its IUPAC name is piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol.

Molecular Properties

Compound Namepiperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol
PubChem CID139194383
Molecular FormulaC40H50N2O4
Molecular Weight622.85 g/mol
Exact Mass622.38
IUPAC Namepiperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol
SMILESC1CNCCN1.CC1(C)C[C@@](C)(c2ccc(O)cc2)c2ccccc2O1.CC1(C)C[C@](C)(c2ccc(O)cc2)c2ccccc2O1
InChIInChI=1S/2C18H20O2.C4H10N2/c2*1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17;1-2-6-4-3-5-1/h2*4-11,19H,12H2,1-3H3;5-6H,1-4H2/t2*18-;/m10./s1
InChIKeyKUKRLTTZNYPGBB-OZRDHYJWSA-N
XLogP7.70
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(2-aminoethyl)ethane-1,2-diamine;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 44146914
Tetrakis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);piperazine
CID 139063353
Dianin Morpholine Clathrate
CID 139179386
piperidine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol
CID 139194384
Triethylammonium-3,3'-(phenylmethanediyl)bis(4-hydroxy-2h-chromen--4-olate)
CID 172011672
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[4-(4-piperidylbutyloxy)phenyl]chroman
CID 57102782
2-[2-(4-hydroxyphenyl)propan-2-yl]-4-[2-[4-(4-hydroxyphenyl)-2,2,4-trimethyl-3H-chromen-6-yl]propan-2-yl]phenol
CID 126691896
2-[3-Methyl-4-[4-(4-piperidin-4-ylbutoxy)phenyl]-2,3-dihydrochromen-4-yl]phenol
CID 140213986
2-[4-[4-(4-Piperidin-4-ylbutoxy)phenyl]-2,3-dihydrochromen-4-yl]phenol
CID 145783340
4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol
CID 158548885
4-[9-(4-Hydroxyphenyl)xanthen-9-yl]phenol
CID 160343066
methane;4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol;4-(2,4,4-trimethyl-3H-chromen-2-yl)phenol
CID 161865433

Frequently Asked Questions

What is the IUPAC name of piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol?
The IUPAC name of piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol (CID 139194383) is piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol.
What is the SMILES notation for piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol?
The canonical SMILES for piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol is C1CNCCN1.CC1(C)C[C@@](C)(c2ccc(O)cc2)c2ccccc2O1.CC1(C)C[C@](C)(c2ccc(O)cc2)c2ccccc2O1.
What is the InChIKey of piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol?
The InChIKey is KUKRLTTZNYPGBB-OZRDHYJWSA-N. The full InChI is InChI=1S/2C18H20O2.C4H10N2/c2*1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17;1-2-6-4-3-5-1/h2*4-11,19H,12H2,1-3H3;5-6H,1-4H2/t2*18-;/m10./s1.
What are the key properties of piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol?
piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol has a molecular weight of 622.85 g/mol, XLogP of 7.70, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine;4-[(4S)-2,2,4-trimethyl-3H-chromen-4-yl]phenol;4-[(4R)-2,2,4-trimethyl-3H-chromen-4-yl]phenol is sourced from PubChem (CID 139194383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).