methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate

C20H14ClF2IN2O3 — CID 170962041

IUPACmethyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(OC1CC1)(c1cc(F)cc(F)c1)c1nc(Cl)nc2ccc(I)cc12
InChIInChI=1S/C20H14ClF2IN2O3/c1-28-18(27)20(29-14-3-4-14,10-6-11(22)8-12(23)7-10)17-15-9-13(24)2-5-16(15)25-19(21)26-17/h2,5-9,14H,3-4H2,1H3
InChIKeyBCADHAIZMUYIHF-UHFFFAOYSA-N
MW530.70 g/mol
LogP4.76
Rot. Bonds5

About methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate

methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate (PubChem CID 170962041) has the molecular formula C20H14ClF2IN2O3 and a molecular weight of 530.70 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate
PubChem CID170962041
Molecular FormulaC20H14ClF2IN2O3
Molecular Weight530.70 g/mol
Exact Mass529.97
IUPAC Namemethyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(OC1CC1)(c1cc(F)cc(F)c1)c1nc(Cl)nc2ccc(I)cc12
InChIInChI=1S/C20H14ClF2IN2O3/c1-28-18(27)20(29-14-3-4-14,10-6-11(22)8-12(23)7-10)17-15-9-13(24)2-5-16(15)25-19(21)26-17/h2,5-9,14H,3-4H2,1H3
InChIKeyBCADHAIZMUYIHF-UHFFFAOYSA-N
XLogP4.76
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.76
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-(3,5-difluorophenyl)acetate?
The IUPAC name of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate (CID 170962041) is methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate is COC(=O)C(OC1CC1)(c1cc(F)cc(F)c1)c1nc(Cl)nc2ccc(I)cc12.
What is the InChIKey of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate?
The InChIKey is BCADHAIZMUYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2IN2O3/c1-28-18(27)20(29-14-3-4-14,10-6-11(22)8-12(23)7-10)17-15-9-13(24)2-5-16(15)25-19(21)26-17/h2,5-9,14H,3-4H2,1H3.
What are the key properties of methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate?
methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate has a molecular weight of 530.70 g/mol, XLogP of 4.76, 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-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 170962041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).