(6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

C30H41NO4Ti — CID 10369492

IUPAC(6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC(C)[C@H](N/C=C1/C=CC=CC1=O)C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C24H25NO2.2C3H8O.Ti/c1-18(2)23(25-17-19-11-9-10-16-22(19)26)24(27,20-12-5-3-6-13-20)21-14-7-4-8-15-21;2*1-3(2)4;/h3-18,23,25,27H,1-2H3;2*3-4H,1-2H3;/b19-17-;;;/t23-;;;/m0.../s1
InChIKeyKVPRZLXXHCLXMB-WDQFBVPLSA-N
MW527.53 g/mol
LogP4.89
Rot. Bonds6

About (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

(6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10369492) has the molecular formula C30H41NO4Ti and a molecular weight of 527.53 g/mol. Its IUPAC name is (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name(6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
PubChem CID10369492
Molecular FormulaC30H41NO4Ti
Molecular Weight527.53 g/mol
Exact Mass527.25
IUPAC Name(6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC(C)[C@H](N/C=C1/C=CC=CC1=O)C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C24H25NO2.2C3H8O.Ti/c1-18(2)23(25-17-19-11-9-10-16-22(19)26)24(27,20-12-5-3-6-13-20)21-14-7-4-8-15-21;2*1-3(2)4;/h3-18,23,25,27H,1-2H3;2*3-4H,1-2H3;/b19-17-;;;/t23-;;;/m0.../s1
InChIKeyKVPRZLXXHCLXMB-WDQFBVPLSA-N
XLogP4.89
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium with MolForge

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Related Compounds

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CID 5468298
2,5-Bis((2-hydroxy-1-methyl-2-phenylethyl)amino)benzo-1,4-quinone
CID 495782
3-[(1-Hydroxy-1-phenylpropan-2-yl)amino]-5,5-dimethylcyclohex-2-enone
CID 139083608
(s)-2-Methylamino-1,1-diphenylpropane-1,3-diol
CID 171118071
1-Phenyl-2-(2-phenylpropylamino)propan-1-ol
CID 29319
(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
CID 110177563
(E)-3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]prop-2-enoic acid
CID 20556109
3-[4-[2-[(2-Hydroxy-2-phenylethyl)amino]propyl]phenyl]prop-2-enoic acid
CID 54242175
2-[[(2-Hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one
CID 91551070
2-[hydroxy(phenyl)methyl]-1H-pyridin-4-one
CID 140976756
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(2R,3S)-N-methyl-3-phenylbutan-2-amine
CID 158586926

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The IUPAC name of (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10369492) is (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.
What is the SMILES notation for (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The canonical SMILES for (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CC(C)[C@H](N/C=C1/C=CC=CC1=O)C(O)(c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The InChIKey is KVPRZLXXHCLXMB-WDQFBVPLSA-N. The full InChI is InChI=1S/C24H25NO2.2C3H8O.Ti/c1-18(2)23(25-17-19-11-9-10-16-22(19)26)24(27,20-12-5-3-6-13-20)21-14-7-4-8-15-21;2*1-3(2)4;/h3-18,23,25,27H,1-2H3;2*3-4H,1-2H3;/b19-17-;;;/t23-;;;/m0.../s1.
What are the key properties of (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
(6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium has a molecular weight of 527.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is sourced from PubChem (CID 10369492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).