tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate

C22H20ClFN2O4 — CID 54004634

IUPACtert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate
SMILESCOc1cc2c(Oc3ccc(Cl)cc3F)ncnc2cc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C22H20ClFN2O4/c1-22(2,3)30-20(27)8-5-13-9-17-15(11-19(13)28-4)21(26-12-25-17)29-18-7-6-14(23)10-16(18)24/h5-12H,1-4H3
InChIKeyKNZCIIDOMAXRFQ-UHFFFAOYSA-N
MW430.86 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate

tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate (PubChem CID 54004634) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate
PubChem CID54004634
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Nametert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate
SMILESCOc1cc2c(Oc3ccc(Cl)cc3F)ncnc2cc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C22H20ClFN2O4/c1-22(2,3)30-20(27)8-5-13-9-17-15(11-19(13)28-4)21(26-12-25-17)29-18-7-6-14(23)10-16(18)24/h5-12H,1-4H3
InChIKeyKNZCIIDOMAXRFQ-UHFFFAOYSA-N
XLogP5.58
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.86
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid
CID 22030956
ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
CID 141450461
tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 69121713
4-(7-fluoro-6-methoxyquinazolin-4-yl)oxybenzaldehyde
CID 133489416
3-(7-chloro-6-methoxyquinazolin-4-yl)oxy-4-methylbenzoic acid
CID 169304234
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid
CID 22030623
tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
CID 142563771
tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 123152558
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate (CID 54004634) is tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate is COc1cc2c(Oc3ccc(Cl)cc3F)ncnc2cc1C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate?
The InChIKey is KNZCIIDOMAXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-22(2,3)30-20(27)8-5-13-9-17-15(11-19(13)28-4)21(26-12-25-17)29-18-7-6-14(23)10-16(18)24/h5-12H,1-4H3.
What are the key properties of tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate?
tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate has a molecular weight of 430.86 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate is sourced from PubChem (CID 54004634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).