ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate

C19H20F2N2O4 — CID 59311125

IUPACethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(=O)c2cc(F)c(F)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C19H20F2N2O4/c1-2-27-17(24)8-5-9-22-18(25)13-10-14(20)15(21)11-16(13)23(19(22)26)12-6-3-4-7-12/h5,8,10-12H,2-4,6-7,9H2,1H3/b8-5+
InChIKeyXPJINHHSVAPCQS-VMPITWQZSA-N
MW378.38 g/mol
LogP2.68
Rot. Bonds5

About ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate

ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate (PubChem CID 59311125) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
PubChem CID59311125
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Nameethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(=O)c2cc(F)c(F)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C19H20F2N2O4/c1-2-27-17(24)8-5-9-22-18(25)13-10-14(20)15(21)11-16(13)23(19(22)26)12-6-3-4-7-12/h5,8,10-12H,2-4,6-7,9H2,1H3/b8-5+
InChIKeyXPJINHHSVAPCQS-VMPITWQZSA-N
XLogP2.68
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
CID 91455750
ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate
CID 59311286
ethyl 2-[[2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetyl]-methylamino]acetate
CID 59311248
ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
CID 59311158
ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
CID 59311209
ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate
CID 91029545
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(4-hydroxybutyl)quinazoline-2,4-dione
CID 59311303
5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid
CID 59311163
(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
CID 59311010
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide
CID 59311151
2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid
CID 59311301
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate (CID 59311125) is ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate is CCOC(=O)/C=C/Cn1c(=O)c2cc(F)c(F)cc2n(C2CCCC2)c1=O.
What is the InChIKey of ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate?
The InChIKey is XPJINHHSVAPCQS-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-2-27-17(24)8-5-9-22-18(25)13-10-14(20)15(21)11-16(13)23(19(22)26)12-6-3-4-7-12/h5,8,10-12H,2-4,6-7,9H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate?
ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate is sourced from PubChem (CID 59311125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).