2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane

C37H58F3N3O3 — CID 168906371

IUPAC2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane
SMILESC=C(F)C(=O)C(C)CC.CCC.[H]/N=C(C(/C(=C/C)Nc1ccc(OC(C)(F)F)cc1)=C(/C=C\C)N1CC(CCO)C1)\C(CC)CC
InChIInChI=1S/C27H39F2N3O2.C7H11FO.C3H8/c1-6-10-24(32-17-19(18-32)15-16-33)25(26(30)20(7-2)8-3)23(9-4)31-21-11-13-22(14-12-21)34-27(5,28)29;1-4-5(2)7(9)6(3)8;1-3-2/h6,9-14,19-20,30-31,33H,7-8,15-18H2,1-5H3;5H,3-4H2,1-2H3;3H2,1-2H3/b10-6-,23-9-,25-24-,30-26+;;
InChIKeyNNLIWQJRWDWLDE-YDKCKEFLSA-N
MW649.88 g/mol
LogP10.10
Rot. Bonds16

About 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane

2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane (PubChem CID 168906371) has the molecular formula C37H58F3N3O3 and a molecular weight of 649.88 g/mol. Its IUPAC name is 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane.

Molecular Properties

Compound Name2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane
PubChem CID168906371
Molecular FormulaC37H58F3N3O3
Molecular Weight649.88 g/mol
Exact Mass649.44
IUPAC Name2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane
SMILESC=C(F)C(=O)C(C)CC.CCC.[H]/N=C(C(/C(=C/C)Nc1ccc(OC(C)(F)F)cc1)=C(/C=C\C)N1CC(CCO)C1)\C(CC)CC
InChIInChI=1S/C27H39F2N3O2.C7H11FO.C3H8/c1-6-10-24(32-17-19(18-32)15-16-33)25(26(30)20(7-2)8-3)23(9-4)31-21-11-13-22(14-12-21)34-27(5,28)29;1-4-5(2)7(9)6(3)8;1-3-2/h6,9-14,19-20,30-31,33H,7-8,15-18H2,1-5H3;5H,3-4H2,1-2H3;3H2,1-2H3/b10-6-,23-9-,25-24-,30-26+;;
InChIKeyNNLIWQJRWDWLDE-YDKCKEFLSA-N
XLogP10.10
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.88
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane?
The IUPAC name of 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane (CID 168906371) is 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane.
What is the SMILES notation for 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane?
The canonical SMILES for 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane is C=C(F)C(=O)C(C)CC.CCC.[H]/N=C(C(/C(=C/C)Nc1ccc(OC(C)(F)F)cc1)=C(/C=C\C)N1CC(CCO)C1)\C(CC)CC.
What is the InChIKey of 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane?
The InChIKey is NNLIWQJRWDWLDE-YDKCKEFLSA-N. The full InChI is InChI=1S/C27H39F2N3O2.C7H11FO.C3H8/c1-6-10-24(32-17-19(18-32)15-16-33)25(26(30)20(7-2)8-3)23(9-4)31-21-11-13-22(14-12-21)34-27(5,28)29;1-4-5(2)7(9)6(3)8;1-3-2/h6,9-14,19-20,30-31,33H,7-8,15-18H2,1-5H3;5H,3-4H2,1-2H3;3H2,1-2H3/b10-6-,23-9-,25-24-,30-26+;;.
What are the key properties of 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane?
2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane has a molecular weight of 649.88 g/mol, XLogP of 10.10, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane is sourced from PubChem (CID 168906371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).