[difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal

C48H79F2N4O2P — CID 155707549

IUPAC[difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal
SMILESC=C(NC(CCC=O)C(C)OCc1ccc(C(C)C)cc1)C1C(C(C)C)CCN1C.C=C/C=C(\C)c1ccc(C(F)(F)PC)cc1.C=CC(CCCC)NC.CN
InChIInChI=1S/C26H42N2O2.C13H15F2P.C8H17N.CH5N/c1-18(2)23-12-10-22(11-13-23)17-30-21(6)25(9-8-16-29)27-20(5)26-24(19(3)4)14-15-28(26)7;1-4-5-10(2)11-6-8-12(9-7-11)13(14,15)16-3;1-4-6-7-8(5-2)9-3;1-2/h10-13,16,18-19,21,24-27H,5,8-9,14-15,17H2,1-4,6-7H3;4-9,16H,1H2,2-3H3;5,8-9H,2,4,6-7H2,1,3H3;2H2,1H3/b;10-5+;;
InChIKeyAEZYDRRMGGWDIT-RBOCZMIQSA-N
MW813.16 g/mol
LogP11.30
Rot. Bonds21

About [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal

[difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal (PubChem CID 155707549) has the molecular formula C48H79F2N4O2P and a molecular weight of 813.16 g/mol. Its IUPAC name is [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal.

Molecular Properties

Compound Name[difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal
PubChem CID155707549
Molecular FormulaC48H79F2N4O2P
Molecular Weight813.16 g/mol
Exact Mass812.59
IUPAC Name[difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal
SMILESC=C(NC(CCC=O)C(C)OCc1ccc(C(C)C)cc1)C1C(C(C)C)CCN1C.C=C/C=C(\C)c1ccc(C(F)(F)PC)cc1.C=CC(CCCC)NC.CN
InChIInChI=1S/C26H42N2O2.C13H15F2P.C8H17N.CH5N/c1-18(2)23-12-10-22(11-13-23)17-30-21(6)25(9-8-16-29)27-20(5)26-24(19(3)4)14-15-28(26)7;1-4-5-10(2)11-6-8-12(9-7-11)13(14,15)16-3;1-4-6-7-8(5-2)9-3;1-2/h10-13,16,18-19,21,24-27H,5,8-9,14-15,17H2,1-4,6-7H3;4-9,16H,1H2,2-3H3;5,8-9H,2,4,6-7H2,1,3H3;2H2,1H3/b;10-5+;;
InChIKeyAEZYDRRMGGWDIT-RBOCZMIQSA-N
XLogP11.30
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.16
LogP ≤ 511.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
CID 166013029
[[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 88566658
[[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
CID 167640831
2-(4-chlorophenyl)-2-methyl-N-[(2S)-1-oxohexan-2-yl]propanamide;(3R)-N-[(1S)-1-cyanoethyl]-1-methyl-3-propan-2-ylpyrrolidine-2-carboxamide;(3S)-3-methylpyrrolidin-2-one
CID 172579464
[[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 170200381
4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44530050
[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 166013225
[[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 88566671
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-methylpentan-1-one
CID 46090348
(1S)-1-cyclopropyl-1-(4-propan-2-ylphenyl)ethanol
CID 94604529
(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal
CID 172579462

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal?
The IUPAC name of [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal (CID 155707549) is [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal.
What is the SMILES notation for [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal?
The canonical SMILES for [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal is C=C(NC(CCC=O)C(C)OCc1ccc(C(C)C)cc1)C1C(C(C)C)CCN1C.C=C/C=C(\C)c1ccc(C(F)(F)PC)cc1.C=CC(CCCC)NC.CN.
What is the InChIKey of [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal?
The InChIKey is AEZYDRRMGGWDIT-RBOCZMIQSA-N. The full InChI is InChI=1S/C26H42N2O2.C13H15F2P.C8H17N.CH5N/c1-18(2)23-12-10-22(11-13-23)17-30-21(6)25(9-8-16-29)27-20(5)26-24(19(3)4)14-15-28(26)7;1-4-5-10(2)11-6-8-12(9-7-11)13(14,15)16-3;1-4-6-7-8(5-2)9-3;1-2/h10-13,16,18-19,21,24-27H,5,8-9,14-15,17H2,1-4,6-7H3;4-9,16H,1H2,2-3H3;5,8-9H,2,4,6-7H2,1,3H3;2H2,1H3/b;10-5+;;.
What are the key properties of [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal?
[difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal has a molecular weight of 813.16 g/mol, XLogP of 11.30, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]methyl]-methylphosphane;methanamine;N-methylhept-1-en-3-amine;4-[1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)ethenylamino]-5-[(4-propan-2-ylphenyl)methoxy]hexanal is sourced from PubChem (CID 155707549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).