butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane

C45H65F2NO — CID 155723466

IUPACbutan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane
SMILESC=C(Cc1cccc(-c2cccc(-c3cc(F)c(CC)c(CC)c3)c2F)c1C)/C(=C/C)C(C)=O.CC.CCCC(C)CCC.[H]/N=C(\C)CC
InChIInChI=1S/C31H32F2O.C8H18.C4H9N.C2H6/c1-7-22-17-24(18-30(32)26(22)9-3)28-14-11-15-29(31(28)33)27-13-10-12-23(20(27)5)16-19(4)25(8-2)21(6)34;1-4-6-8(3)7-5-2;1-3-4(2)5;1-2/h8,10-15,17-18H,4,7,9,16H2,1-3,5-6H3;8H,4-7H2,1-3H3;5H,3H2,1-2H3;1-2H3/b25-8-;;5-4+;
InChIKeyPUZBVZGABZBTLK-UQRWGMPFSA-N
MW674.02 g/mol
LogP14.05
Rot. Bonds13

About butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane

butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane (PubChem CID 155723466) has the molecular formula C45H65F2NO and a molecular weight of 674.02 g/mol. Its IUPAC name is butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane.

Molecular Properties

Compound Namebutan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane
PubChem CID155723466
Molecular FormulaC45H65F2NO
Molecular Weight674.02 g/mol
Exact Mass673.50
IUPAC Namebutan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane
SMILESC=C(Cc1cccc(-c2cccc(-c3cc(F)c(CC)c(CC)c3)c2F)c1C)/C(=C/C)C(C)=O.CC.CCCC(C)CCC.[H]/N=C(\C)CC
InChIInChI=1S/C31H32F2O.C8H18.C4H9N.C2H6/c1-7-22-17-24(18-30(32)26(22)9-3)28-14-11-15-29(31(28)33)27-13-10-12-23(20(27)5)16-19(4)25(8-2)21(6)34;1-4-6-8(3)7-5-2;1-3-4(2)5;1-2/h8,10-15,17-18H,4,7,9,16H2,1-3,5-6H3;8H,4-7H2,1-3H3;5H,3H2,1-2H3;1-2H3/b25-8-;;5-4+;
InChIKeyPUZBVZGABZBTLK-UQRWGMPFSA-N
XLogP14.05
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.02
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane with MolForge

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Related Compounds

3-Imino-2-[4-methyl-3-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57061320
3-Imino-5-(3-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57219402
3-Imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57285368
[3-(4-Fluorobenzenecarboximidoyl)phenyl]-(4-fluorophenyl)methanone
CID 89891905
2-[(4-Ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 123486508
2-Imino-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 123661507
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-5-ethylidene-11-[3-fluoro-4-(4-iminocycloheptyl)phenyl]-6-methyl-9-methylideneundeca-3,6-dien-2-one
CID 123830906
9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one
CID 123885886
1-[4-[11-[2-(1-fluorocyclohexyl)ethyl]-3-[(Z)-4-methyl-2-oxohex-3-en-3-yl]-9-bicyclo[6.5.0]trideca-1,3,6,7,9-pentaenyl]phenyl]-1-imino-4-methylhex-4-en-3-one
CID 124034518
(5E)-1-(4-fluorophenyl)-8-imino-6-methyl-11-methylidene-7-oxo-9,10-dihydrobenzo[9]annulene-3-carbonitrile
CID 126661729
(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one
CID 142190195
(2R)-6-(3-fluorophenyl)-2-(3-fluoro-4-phenylphenyl)-4-iminohexan-3-one
CID 143527516

Frequently Asked Questions

What is the IUPAC name of butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane?
The IUPAC name of butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane (CID 155723466) is butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane.
What is the SMILES notation for butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane?
The canonical SMILES for butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane is C=C(Cc1cccc(-c2cccc(-c3cc(F)c(CC)c(CC)c3)c2F)c1C)/C(=C/C)C(C)=O.CC.CCCC(C)CCC.[H]/N=C(\C)CC.
What is the InChIKey of butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane?
The InChIKey is PUZBVZGABZBTLK-UQRWGMPFSA-N. The full InChI is InChI=1S/C31H32F2O.C8H18.C4H9N.C2H6/c1-7-22-17-24(18-30(32)26(22)9-3)28-14-11-15-29(31(28)33)27-13-10-12-23(20(27)5)16-19(4)25(8-2)21(6)34;1-4-6-8(3)7-5-2;1-3-4(2)5;1-2/h8,10-15,17-18H,4,7,9,16H2,1-3,5-6H3;8H,4-7H2,1-3H3;5H,3H2,1-2H3;1-2H3/b25-8-;;5-4+;.
What are the key properties of butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane?
butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane has a molecular weight of 674.02 g/mol, XLogP of 14.05, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane is sourced from PubChem (CID 155723466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).