methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate

C27H28FN3O7 — CID 91136491

IUPACmethyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate
SMILESC=C(C=Cc1oc(C2(CN3Cc4ccc(OC)c(F)c4C3=O)NC(=O)NC2=O)cc1C(C)CC)C(=O)OC
InChIInChI=1S/C27H28FN3O7/c1-6-14(2)17-11-20(38-18(17)9-7-15(3)24(33)37-5)27(25(34)29-26(35)30-27)13-31-12-16-8-10-19(36-4)22(28)21(16)23(31)32/h7-11,14H,3,6,12-13H2,1-2,4-5H3,(H2,29,30,34,35)
InChIKeyBNHLXNLUFFLCER-UHFFFAOYSA-N
MW525.53 g/mol
LogP3.37
Rot. Bonds9

About methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate

methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate (PubChem CID 91136491) has the molecular formula C27H28FN3O7 and a molecular weight of 525.53 g/mol. Its IUPAC name is methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate
PubChem CID91136491
Molecular FormulaC27H28FN3O7
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Namemethyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate
SMILESC=C(C=Cc1oc(C2(CN3Cc4ccc(OC)c(F)c4C3=O)NC(=O)NC2=O)cc1C(C)CC)C(=O)OC
InChIInChI=1S/C27H28FN3O7/c1-6-14(2)17-11-20(38-18(17)9-7-15(3)24(33)37-5)27(25(34)29-26(35)30-27)13-31-12-16-8-10-19(36-4)22(28)21(16)23(31)32/h7-11,14H,3,6,12-13H2,1-2,4-5H3,(H2,29,30,34,35)
InChIKeyBNHLXNLUFFLCER-UHFFFAOYSA-N
XLogP3.37
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate?
The IUPAC name of methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate (CID 91136491) is methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate.
What is the SMILES notation for methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate?
The canonical SMILES for methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate is C=C(C=Cc1oc(C2(CN3Cc4ccc(OC)c(F)c4C3=O)NC(=O)NC2=O)cc1C(C)CC)C(=O)OC.
What is the InChIKey of methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate?
The InChIKey is BNHLXNLUFFLCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O7/c1-6-14(2)17-11-20(38-18(17)9-7-15(3)24(33)37-5)27(25(34)29-26(35)30-27)13-31-12-16-8-10-19(36-4)22(28)21(16)23(31)32/h7-11,14H,3,6,12-13H2,1-2,4-5H3,(H2,29,30,34,35).
What are the key properties of methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate?
methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate has a molecular weight of 525.53 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-butan-2-yl-5-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furan-2-yl]-2-methylidenebut-3-enoate is sourced from PubChem (CID 91136491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).