ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane

C36H49F2N3O3 — CID 143506720

IUPACethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane
SMILESC/C=C(\C=C/C(C)=C/OC)CN1C(=O)c2cccc(N3CCN(Cc4ccccc4F)CC3)c2C1=O.CC.CC1CC1.CF
InChIInChI=1S/C29H32FN3O3.C4H8.C2H6.CH3F/c1-4-22(13-12-21(2)20-36-3)18-33-28(34)24-9-7-11-26(27(24)29(33)35)32-16-14-31(15-17-32)19-23-8-5-6-10-25(23)30;1-4-2-3-4;2*1-2/h4-13,20H,14-19H2,1-3H3;4H,2-3H2,1H3;1-2H3;1H3/b13-12-,21-20+,22-4+;;;
InChIKeyDPHXNPCUQIZMQE-XOLKLPLZSA-N
MW609.80 g/mol
LogP7.82
Rot. Bonds8

About ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane

ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane (PubChem CID 143506720) has the molecular formula C36H49F2N3O3 and a molecular weight of 609.80 g/mol. Its IUPAC name is ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane.

Molecular Properties

Compound Nameethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane
PubChem CID143506720
Molecular FormulaC36H49F2N3O3
Molecular Weight609.80 g/mol
Exact Mass609.37
IUPAC Nameethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane
SMILESC/C=C(\C=C/C(C)=C/OC)CN1C(=O)c2cccc(N3CCN(Cc4ccccc4F)CC3)c2C1=O.CC.CC1CC1.CF
InChIInChI=1S/C29H32FN3O3.C4H8.C2H6.CH3F/c1-4-22(13-12-21(2)20-36-3)18-33-28(34)24-9-7-11-26(27(24)29(33)35)32-16-14-31(15-17-32)19-23-8-5-6-10-25(23)30;1-4-2-3-4;2*1-2/h4-13,20H,14-19H2,1-3H3;4H,2-3H2,1H3;1-2H3;1H3/b13-12-,21-20+,22-4+;;;
InChIKeyDPHXNPCUQIZMQE-XOLKLPLZSA-N
XLogP7.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853
4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
CID 42171346
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 42213718
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
4-fluoro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 113201614
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51632378
2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26360594
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane?
The IUPAC name of ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane (CID 143506720) is ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane.
What is the SMILES notation for ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane?
The canonical SMILES for ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane is C/C=C(\C=C/C(C)=C/OC)CN1C(=O)c2cccc(N3CCN(Cc4ccccc4F)CC3)c2C1=O.CC.CC1CC1.CF.
What is the InChIKey of ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane?
The InChIKey is DPHXNPCUQIZMQE-XOLKLPLZSA-N. The full InChI is InChI=1S/C29H32FN3O3.C4H8.C2H6.CH3F/c1-4-22(13-12-21(2)20-36-3)18-33-28(34)24-9-7-11-26(27(24)29(33)35)32-16-14-31(15-17-32)19-23-8-5-6-10-25(23)30;1-4-2-3-4;2*1-2/h4-13,20H,14-19H2,1-3H3;4H,2-3H2,1H3;1-2H3;1H3/b13-12-,21-20+,22-4+;;;.
What are the key properties of ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane?
ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane has a molecular weight of 609.80 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane is sourced from PubChem (CID 143506720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).