tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate

C28H38ClFN2O2 — CID 142001767

IUPACtert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
SMILESCC/C(C)=C/C(F)=C\C1=C(C)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2CC1
InChIInChI=1S/C28H38ClFN2O2/c1-7-19(2)16-24(30)18-21-8-9-22-17-23(29)10-11-25(22)26(20(21)3)31-12-14-32(15-13-31)27(33)34-28(4,5)6/h10-11,16-18,26H,7-9,12-15H2,1-6H3/b19-16+,24-18+
InChIKeyOVTSNOBWANMTHK-COIUIRCOSA-N
MW489.08 g/mol
LogP7.41
Rot. Bonds4

About tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate (PubChem CID 142001767) has the molecular formula C28H38ClFN2O2 and a molecular weight of 489.08 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
PubChem CID142001767
Molecular FormulaC28H38ClFN2O2
Molecular Weight489.08 g/mol
Exact Mass488.26
IUPAC Nametert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
SMILESCC/C(C)=C/C(F)=C\C1=C(C)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2CC1
InChIInChI=1S/C28H38ClFN2O2/c1-7-19(2)16-24(30)18-21-8-9-22-17-23(29)10-11-25(22)26(20(21)3)31-12-14-32(15-13-31)27(33)34-28(4,5)6/h10-11,16-18,26H,7-9,12-15H2,1-6H3/b19-16+,24-18+
InChIKeyOVTSNOBWANMTHK-COIUIRCOSA-N
XLogP7.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.08
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
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Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
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tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718
tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952662
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
Ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 12799015
2,2-Difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 6733891
1,1-Dimethylethyl 4-[{[2-(trifluoromethyl)-3-chlorophenyl]methyl}(2-methylpropyl)amino]-piperidine-1-carboxylate
CID 57428698
propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
CID 57963428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate (CID 142001767) is tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate is CC/C(C)=C/C(F)=C\C1=C(C)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
The InChIKey is OVTSNOBWANMTHK-COIUIRCOSA-N. The full InChI is InChI=1S/C28H38ClFN2O2/c1-7-19(2)16-24(30)18-21-8-9-22-17-23(29)10-11-25(22)26(20(21)3)31-12-14-32(15-13-31)27(33)34-28(4,5)6/h10-11,16-18,26H,7-9,12-15H2,1-6H3/b19-16+,24-18+.
What are the key properties of tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate has a molecular weight of 489.08 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142001767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).