(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

C25H39NO4Ti — CID 10004477

IUPAC(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@@H](CO)c2ccccc2)C1=O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C19H23NO2.2C3H8O.Ti/c1-19(2,3)16-11-7-10-15(18(16)22)12-20-17(13-21)14-8-5-4-6-9-14;2*1-3(2)4;/h4-12,17,20-21H,13H2,1-3H3;2*3-4H,1-2H3;/b15-12-;;;/t17-;;;/m0.../s1
InChIKeyLMJCLRPJJWALOD-NJPHWTLVSA-N
MW465.46 g/mol
LogP4.08
Rot. Bonds4

About (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10004477) has the molecular formula C25H39NO4Ti and a molecular weight of 465.46 g/mol. Its IUPAC name is (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
PubChem CID10004477
Molecular FormulaC25H39NO4Ti
Molecular Weight465.46 g/mol
Exact Mass465.24
IUPAC Name(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@@H](CO)c2ccccc2)C1=O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C19H23NO2.2C3H8O.Ti/c1-19(2,3)16-11-7-10-15(18(16)22)12-20-17(13-21)14-8-5-4-6-9-14;2*1-3(2)4;/h4-12,17,20-21H,13H2,1-3H3;2*3-4H,1-2H3;/b15-12-;;;/t17-;;;/m0.../s1
InChIKeyLMJCLRPJJWALOD-NJPHWTLVSA-N
XLogP4.08
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium with MolForge

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Related Compounds

(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
CID 76401531
(2R,3R)-3-hydroxy-2-phenyl-2,3-dihydro-1H-pyridin-4-one
CID 72713063
(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one
CID 10943622
4-{[(1R)-2-Hydroxy-1-phenylethyl]amino}pent-3-en-2-one
CID 71386842
(5R)-6,6,6-trifluoro-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2,2-dimethylhexan-3-one
CID 11573273
(5S)-6,6,6-trifluoro-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2,2-dimethylhexan-3-one
CID 12164113
(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one
CID 59094614
4-Benzylamino-5-hydroxy-2,6,6-trimethyl-2-cyclohepten-1-one
CID 22101517
(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium
CID 59094613
3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 59987829
3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one
CID 59987831
3-[2-[4-[1-(Ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 72615028

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10004477) is (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.
What is the SMILES notation for (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The canonical SMILES for (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is CC(C)(C)C1=CC=C/C(=C/N[C@@H](CO)c2ccccc2)C1=O.CC(C)O.CC(C)O.[Ti].
What is the InChIKey of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The InChIKey is LMJCLRPJJWALOD-NJPHWTLVSA-N. The full InChI is InChI=1S/C19H23NO2.2C3H8O.Ti/c1-19(2,3)16-11-7-10-15(18(16)22)12-20-17(13-21)14-8-5-4-6-9-14;2*1-3(2)4;/h4-12,17,20-21H,13H2,1-3H3;2*3-4H,1-2H3;/b15-12-;;;/t17-;;;/m0.../s1.
What are the key properties of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium has a molecular weight of 465.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is sourced from PubChem (CID 10004477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).