(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid

C18H12ClFN2O4 — CID 22030956

IUPAC(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid
SMILESCOc1cc2c(Oc3ccc(Cl)cc3F)ncnc2cc1/C=C/C(=O)O
InChIInChI=1S/C18H12ClFN2O4/c1-25-16-8-12-14(6-10(16)2-5-17(23)24)21-9-22-18(12)26-15-4-3-11(19)7-13(15)20/h2-9H,1H3,(H,23,24)/b5-2+
InChIKeyPKUJTKHPQZSJHI-GORDUTHDSA-N
MW374.76 g/mol
LogP4.32
Rot. Bonds5

About (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid

(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid (PubChem CID 22030956) has the molecular formula C18H12ClFN2O4 and a molecular weight of 374.76 g/mol. Its IUPAC name is (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid
PubChem CID22030956
Molecular FormulaC18H12ClFN2O4
Molecular Weight374.76 g/mol
Exact Mass374.05
IUPAC Name(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid
SMILESCOc1cc2c(Oc3ccc(Cl)cc3F)ncnc2cc1/C=C/C(=O)O
InChIInChI=1S/C18H12ClFN2O4/c1-25-16-8-12-14(6-10(16)2-5-17(23)24)21-9-22-18(12)26-15-4-3-11(19)7-13(15)20/h2-9H,1H3,(H,23,24)/b5-2+
InChIKeyPKUJTKHPQZSJHI-GORDUTHDSA-N
XLogP4.32
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoate
CID 54004634
(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid
CID 22030623
4-(7-fluoro-6-methoxyquinazolin-4-yl)oxybenzaldehyde
CID 133489416
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
3-(7-chloro-6-methoxyquinazolin-4-yl)oxy-4-methylbenzoic acid
CID 169304234
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
4-(4-chloro-2-fluorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 11268045
ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
CID 141450461
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluorophenyl]acetic acid
CID 66907480
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid (CID 22030956) is (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid is COc1cc2c(Oc3ccc(Cl)cc3F)ncnc2cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid?
The InChIKey is PKUJTKHPQZSJHI-GORDUTHDSA-N. The full InChI is InChI=1S/C18H12ClFN2O4/c1-25-16-8-12-14(6-10(16)2-5-17(23)24)21-9-22-18(12)26-15-4-3-11(19)7-13(15)20/h2-9H,1H3,(H,23,24)/b5-2+.
What are the key properties of (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid?
(E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid has a molecular weight of 374.76 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chloro-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 22030956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).