methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate

C20H15ClFIN2O3 — CID 170961971

IUPACmethyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate
SMILESCOC(=O)C(OC1CC1)(c1cccc(F)c1)c1nc(Cl)nc2ccc(I)cc12
InChIInChI=1S/C20H15ClFIN2O3/c1-27-18(26)20(28-14-6-7-14,11-3-2-4-12(22)9-11)17-15-10-13(23)5-8-16(15)24-19(21)25-17/h2-5,8-10,14H,6-7H2,1H3
InChIKeyFHLQEKODPXPOKE-UHFFFAOYSA-N
MW512.71 g/mol
LogP4.62
Rot. Bonds5

About methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate

methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate (PubChem CID 170961971) has the molecular formula C20H15ClFIN2O3 and a molecular weight of 512.71 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate
PubChem CID170961971
Molecular FormulaC20H15ClFIN2O3
Molecular Weight512.71 g/mol
Exact Mass511.98
IUPAC Namemethyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate
SMILESCOC(=O)C(OC1CC1)(c1cccc(F)c1)c1nc(Cl)nc2ccc(I)cc12
InChIInChI=1S/C20H15ClFIN2O3/c1-27-18(26)20(28-14-6-7-14,11-3-2-4-12(22)9-11)17-15-10-13(23)5-8-16(15)24-19(21)25-17/h2-5,8-10,14H,6-7H2,1H3
InChIKeyFHLQEKODPXPOKE-UHFFFAOYSA-N
XLogP4.62
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate?
The IUPAC name of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate (CID 170961971) is methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate is COC(=O)C(OC1CC1)(c1cccc(F)c1)c1nc(Cl)nc2ccc(I)cc12.
What is the InChIKey of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate?
The InChIKey is FHLQEKODPXPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFIN2O3/c1-27-18(26)20(28-14-6-7-14,11-3-2-4-12(22)9-11)17-15-10-13(23)5-8-16(15)24-19(21)25-17/h2-5,8-10,14H,6-7H2,1H3.
What are the key properties of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate?
methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate has a molecular weight of 512.71 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 170961971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).