(5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C22H19Cl2NO5 — CID 2083900

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)cc(OC)c1OC
InChIInChI=1S/C22H19Cl2NO5/c1-12-5-7-14-15(23)11-16(24)21(20(14)25-12)30-19(26)8-6-13-9-17(27-2)22(29-4)18(10-13)28-3/h5-11H,1-4H3/b8-6+
InChIKeyPUPRYBKXWRJPIA-SOFGYWHQSA-N
MW448.30 g/mol
LogP5.49
Rot. Bonds6

About (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 2083900) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID2083900
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)cc(OC)c1OC
InChIInChI=1S/C22H19Cl2NO5/c1-12-5-7-14-15(23)11-16(24)21(20(14)25-12)30-19(26)8-6-13-9-17(27-2)22(29-4)18(10-13)28-3/h5-11H,1-4H3/b8-6+
InChIKeyPUPRYBKXWRJPIA-SOFGYWHQSA-N
XLogP5.49
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 2083900) is (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)cc(OC)c1OC.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is PUPRYBKXWRJPIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-12-5-7-14-15(23)11-16(24)21(20(14)25-12)30-19(26)8-6-13-9-17(27-2)22(29-4)18(10-13)28-3/h5-11H,1-4H3/b8-6+.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 448.30 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-2-methylquinolin-8-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2083900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).