2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid

C30H28F2N2O6 — CID 146584593

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c3ncccc23)c(OC)c1
InChIInChI=1S/C30H28F2N2O6/c1-4-40-16-17-13-24(38-2)26(25(14-17)39-3)19-11-10-18(28-20(19)7-6-12-33-28)15-23(30(36)37)34-29(35)27-21(31)8-5-9-22(27)32/h5-14,23H,4,15-16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyFZESOHHTRVOWJO-UHFFFAOYSA-N
MW550.56 g/mol
LogP5.16
Rot. Bonds11

About 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid (PubChem CID 146584593) has the molecular formula C30H28F2N2O6 and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
PubChem CID146584593
Molecular FormulaC30H28F2N2O6
Molecular Weight550.56 g/mol
Exact Mass550.19
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c3ncccc23)c(OC)c1
InChIInChI=1S/C30H28F2N2O6/c1-4-40-16-17-13-24(38-2)26(25(14-17)39-3)19-11-10-18(28-20(19)7-6-12-33-28)15-23(30(36)37)34-29(35)27-21(31)8-5-9-22(27)32/h5-14,23H,4,15-16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyFZESOHHTRVOWJO-UHFFFAOYSA-N
XLogP5.16
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 163465229
2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583576
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
CID 158854367
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
CID 159563301
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146585060
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
CID 159058974
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
CID 146614672
methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate
CID 162000959
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoic acid
CID 146584572

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid (CID 146584593) is 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c3ncccc23)c(OC)c1.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?
The InChIKey is FZESOHHTRVOWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O6/c1-4-40-16-17-13-24(38-2)26(25(14-17)39-3)19-11-10-18(28-20(19)7-6-12-33-28)15-23(30(36)37)34-29(35)27-21(31)8-5-9-22(27)32/h5-14,23H,4,15-16H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?
2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid has a molecular weight of 550.56 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid is sourced from PubChem (CID 146584593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).