tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)

C28H45NO6Ti — CID 134887295

IUPACtert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.CCN(CC)C(=O)C(=[C-]\C(=O)OC(C)(C)C)/C=[C-]/COCc1ccccc1.[Ti+2]
InChIInChI=1S/C22H29NO4.2C3H8O.Ti/c1-6-23(7-2)21(25)19(16-20(24)27-22(3,4)5)14-11-15-26-17-18-12-9-8-10-13-18;2*1-3(2)4;/h8-10,12-14H,6-7,15,17H2,1-5H3;2*3-4H,1-2H3;/q-2;;;+2
InChIKeySOIUTTXRIPAKKO-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.27
Rot. Bonds9

About tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)

tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+) (PubChem CID 134887295) has the molecular formula C28H45NO6Ti and a molecular weight of 539.54 g/mol. Its IUPAC name is tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+).

Molecular Properties

Compound Nametert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)
PubChem CID134887295
Molecular FormulaC28H45NO6Ti
Molecular Weight539.54 g/mol
Exact Mass539.27
IUPAC Nametert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.CCN(CC)C(=O)C(=[C-]\C(=O)OC(C)(C)C)/C=[C-]/COCc1ccccc1.[Ti+2]
InChIInChI=1S/C22H29NO4.2C3H8O.Ti/c1-6-23(7-2)21(25)19(16-20(24)27-22(3,4)5)14-11-15-26-17-18-12-9-8-10-13-18;2*1-3(2)4;/h8-10,12-14H,6-7,15,17H2,1-5H3;2*3-4H,1-2H3;/q-2;;;+2
InChIKeySOIUTTXRIPAKKO-UHFFFAOYSA-N
XLogP4.27
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
CID 129031087
Tert-butyl 3-[2-(benzyloxy)-2-oxoethylidene]azetidine-1-carboxylate
CID 86811690
1-benzyl 3-ethyl 4-hydroxy-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030941
1-Benzyl 3-ethyl 4-ethyl-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030992
1-O-benzyl 5-O-ethyl 2-(fluoromethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 145755913
benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate
CID 11484396
benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 14358064
tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate
CID 25105111
tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate
CID 25105112
tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 25105113
1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 54689126
t-butyl N-(benzyloxycarbonyl)2-isopropyl-2,5-dihydro-1h-pyrrole-3-carboxylate
CID 129843883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)?
The IUPAC name of tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+) (CID 134887295) is tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+).
What is the SMILES notation for tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)?
The canonical SMILES for tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+) is CC(C)O.CC(C)O.CCN(CC)C(=O)C(=[C-]\C(=O)OC(C)(C)C)/C=[C-]/COCc1ccccc1.[Ti+2].
What is the InChIKey of tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)?
The InChIKey is SOIUTTXRIPAKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4.2C3H8O.Ti/c1-6-23(7-2)21(25)19(16-20(24)27-22(3,4)5)14-11-15-26-17-18-12-9-8-10-13-18;2*1-3(2)4;/h8-10,12-14H,6-7,15,17H2,1-5H3;2*3-4H,1-2H3;/q-2;;;+2.
What are the key properties of tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+)?
tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+) has a molecular weight of 539.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate;bis(propan-2-ol);titanium(2+) is sourced from PubChem (CID 134887295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).