ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate

C29H33F3N2O4 — CID 91186222

IUPACethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
SMILESCCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(CC=Cc1cc(F)ccc1F)CCO
InChIInChI=1S/C29H33F3N2O4/c1-3-38-29(36)21(19-34(14-15-35)13-5-7-20-16-22(30)9-11-26(20)31)6-4-8-24-25-17-23(37-2)10-12-28(25)33-18-27(24)32/h5,7,9-12,16-18,21,35H,3-4,6,8,13-15,19H2,1-2H3
InChIKeyPTMFVIFZSVBZQW-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.17
Rot. Bonds14

About ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate

ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate (PubChem CID 91186222) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
PubChem CID91186222
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Nameethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
SMILESCCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(CC=Cc1cc(F)ccc1F)CCO
InChIInChI=1S/C29H33F3N2O4/c1-3-38-29(36)21(19-34(14-15-35)13-5-7-20-16-22(30)9-11-26(20)31)6-4-8-24-25-17-23(37-2)10-12-28(25)33-18-27(24)32/h5,7,9-12,16-18,21,35H,3-4,6,8,13-15,19H2,1-2H3
InChIKeyPTMFVIFZSVBZQW-UHFFFAOYSA-N
XLogP5.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
CID 69309640
2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
CID 11526102
5-(3-fluoro-6-methoxyquinolin-4-yl)-2-methylpentanoic acid
CID 150936100
[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
CID 11271385
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine
CID 69070647
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide
CID 67996305
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid
CID 145147726
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
The IUPAC name of ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate (CID 91186222) is ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate.
What is the SMILES notation for ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
The canonical SMILES for ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate is CCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(CC=Cc1cc(F)ccc1F)CCO.
What is the InChIKey of ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
The InChIKey is PTMFVIFZSVBZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-3-38-29(36)21(19-34(14-15-35)13-5-7-20-16-22(30)9-11-26(20)31)6-4-8-24-25-17-23(37-2)10-12-28(25)33-18-27(24)32/h5,7,9-12,16-18,21,35H,3-4,6,8,13-15,19H2,1-2H3.
What are the key properties of ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate has a molecular weight of 530.59 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate is sourced from PubChem (CID 91186222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).