ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate

C27H25ClN2O3 — CID 162354401

IUPACethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C27H25ClN2O3/c1-4-33-26(31)13-17-6-5-7-19(12-17)23-15-20-14-22(24(28)16-25(20)29-27(23)32)18-8-10-21(11-9-18)30(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,29,32)
InChIKeyVAOZALNBVYJXLU-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.69
Rot. Bonds6

About ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate

ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (PubChem CID 162354401) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
PubChem CID162354401
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Nameethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C27H25ClN2O3/c1-4-33-26(31)13-17-6-5-7-19(12-17)23-15-20-14-22(24(28)16-25(20)29-27(23)32)18-8-10-21(11-9-18)30(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,29,32)
InChIKeyVAOZALNBVYJXLU-UHFFFAOYSA-N
XLogP5.69
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (CID 162354401) is ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The InChIKey is VAOZALNBVYJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-4-33-26(31)13-17-6-5-7-19(12-17)23-15-20-14-22(24(28)16-25(20)29-27(23)32)18-8-10-21(11-9-18)30(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,29,32).
What are the key properties of ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate has a molecular weight of 460.96 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-chloro-6-[4-(dimethylamino)phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is sourced from PubChem (CID 162354401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).