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

C29H26ClNO4 — CID 162354388

IUPACethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C29H26ClNO4/c1-2-35-27(33)13-18-4-3-5-20(12-18)24-15-21-14-23(25(30)16-26(21)31-28(24)34)19-6-8-22(9-7-19)29(17-32)10-11-29/h3-9,12,14-16,32H,2,10-11,13,17H2,1H3,(H,31,34)
InChIKeyGLPBJJMNYSQBIA-UHFFFAOYSA-N
MW487.98 g/mol
LogP5.64
Rot. Bonds7

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

ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (PubChem CID 162354388) has the molecular formula C29H26ClNO4 and a molecular weight of 487.98 g/mol. Its IUPAC name is ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
PubChem CID162354388
Molecular FormulaC29H26ClNO4
Molecular Weight487.98 g/mol
Exact Mass487.16
IUPAC Nameethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C29H26ClNO4/c1-2-35-27(33)13-18-4-3-5-20(12-18)24-15-21-14-23(25(30)16-26(21)31-28(24)34)19-6-8-22(9-7-19)29(17-32)10-11-29/h3-9,12,14-16,32H,2,10-11,13,17H2,1H3,(H,31,34)
InChIKeyGLPBJJMNYSQBIA-UHFFFAOYSA-N
XLogP5.64
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate (CID 162354388) is ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2cc3cc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
The InChIKey is GLPBJJMNYSQBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO4/c1-2-35-27(33)13-18-4-3-5-20(12-18)24-15-21-14-23(25(30)16-26(21)31-28(24)34)19-6-8-22(9-7-19)29(17-32)10-11-29/h3-9,12,14-16,32H,2,10-11,13,17H2,1H3,(H,31,34).
What are the key properties of ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate?
ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate has a molecular weight of 487.98 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate is sourced from PubChem (CID 162354388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).