2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline

C24H23ClFIN2O3 — CID 170961834

IUPAC2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
SMILESFc1cccc(C(COC2CCCCO2)(OC2CC2)c2nc(Cl)nc3ccc(I)cc23)c1
InChIInChI=1S/C24H23ClFIN2O3/c25-23-28-20-10-7-17(27)13-19(20)22(29-23)24(32-18-8-9-18,15-4-3-5-16(26)12-15)14-31-21-6-1-2-11-30-21/h3-5,7,10,12-13,18,21H,1-2,6,8-9,11,14H2
InChIKeyUSPHPEWYSTXCKV-UHFFFAOYSA-N
MW568.81 g/mol
LogP5.99
Rot. Bonds7

About 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline

2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline (PubChem CID 170961834) has the molecular formula C24H23ClFIN2O3 and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline.

Molecular Properties

Compound Name2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
PubChem CID170961834
Molecular FormulaC24H23ClFIN2O3
Molecular Weight568.81 g/mol
Exact Mass568.04
IUPAC Name2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
SMILESFc1cccc(C(COC2CCCCO2)(OC2CC2)c2nc(Cl)nc3ccc(I)cc23)c1
InChIInChI=1S/C24H23ClFIN2O3/c25-23-28-20-10-7-17(27)13-19(20)22(29-23)24(32-18-8-9-18,15-4-3-5-16(26)12-15)14-31-21-6-1-2-11-30-21/h3-5,7,10,12-13,18,21H,1-2,6,8-9,11,14H2
InChIKeyUSPHPEWYSTXCKV-UHFFFAOYSA-N
XLogP5.99
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 55.99
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 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
The IUPAC name of 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline (CID 170961834) is 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline.
What is the SMILES notation for 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
The canonical SMILES for 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline is Fc1cccc(C(COC2CCCCO2)(OC2CC2)c2nc(Cl)nc3ccc(I)cc23)c1.
What is the InChIKey of 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
The InChIKey is USPHPEWYSTXCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFIN2O3/c25-23-28-20-10-7-17(27)13-19(20)22(29-23)24(32-18-8-9-18,15-4-3-5-16(26)12-15)14-31-21-6-1-2-11-30-21/h3-5,7,10,12-13,18,21H,1-2,6,8-9,11,14H2.
What are the key properties of 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline has a molecular weight of 568.81 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline is sourced from PubChem (CID 170961834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).