(1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate

C23H20Cl2FNO6 — CID 57270786

IUPAC(1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C(OC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C1CC1
InChIInChI=1S/C23H20Cl2FNO6/c1-32-23(31)19(11-6-7-11)33-22(30)16(25)8-12-9-18(17(26)10-15(12)24)27-20(28)13-4-2-3-5-14(13)21(27)29/h8-11,19H,2-7H2,1H3
InChIKeyXSFNAMXQKZSTGE-UHFFFAOYSA-N
MW496.32 g/mol
LogP4.30
Rot. Bonds6

About (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate

(1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 57270786) has the molecular formula C23H20Cl2FNO6 and a molecular weight of 496.32 g/mol. Its IUPAC name is (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Name(1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID57270786
Molecular FormulaC23H20Cl2FNO6
Molecular Weight496.32 g/mol
Exact Mass495.07
IUPAC Name(1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C(OC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C1CC1
InChIInChI=1S/C23H20Cl2FNO6/c1-32-23(31)19(11-6-7-11)33-22(30)16(25)8-12-9-18(17(26)10-15(12)24)27-20(28)13-4-2-3-5-14(13)21(27)29/h8-11,19H,2-7H2,1H3
InChIKeyXSFNAMXQKZSTGE-UHFFFAOYSA-N
XLogP4.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (CID 57270786) is (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate is COC(=O)C(OC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C1CC1.
What is the InChIKey of (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is XSFNAMXQKZSTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FNO6/c1-32-23(31)19(11-6-7-11)33-22(30)16(25)8-12-9-18(17(26)10-15(12)24)27-20(28)13-4-2-3-5-14(13)21(27)29/h8-11,19H,2-7H2,1H3.
What are the key properties of (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
(1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 496.32 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 57270786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).