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

C30H27ClF2N2O6 — CID 146584850

IUPAC3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c3nccc(Cl)c23)c(OC)c1
InChIInChI=1S/C30H27ClF2N2O6/c1-4-41-15-16-12-23(39-2)26(24(13-16)40-3)18-9-8-17(28-25(18)19(31)10-11-34-28)14-22(30(37)38)35-29(36)27-20(32)6-5-7-21(27)33/h5-13,22H,4,14-15H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyOFAZZSHNEGQQMV-UHFFFAOYSA-N
MW585.00 g/mol
LogP5.81
Rot. Bonds11

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

3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146584850) has the molecular formula C30H27ClF2N2O6 and a molecular weight of 585.00 g/mol. Its IUPAC name is 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146584850
Molecular FormulaC30H27ClF2N2O6
Molecular Weight585.00 g/mol
Exact Mass584.15
IUPAC Name3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c3nccc(Cl)c23)c(OC)c1
InChIInChI=1S/C30H27ClF2N2O6/c1-4-41-15-16-12-23(39-2)26(24(13-16)40-3)18-9-8-17(28-25(18)19(31)10-11-34-28)14-22(30(37)38)35-29(36)27-20(32)6-5-7-21(27)33/h5-13,22H,4,14-15H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyOFAZZSHNEGQQMV-UHFFFAOYSA-N
XLogP5.81
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146584850) is 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)c3nccc(Cl)c23)c(OC)c1.
What is the InChIKey of 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is OFAZZSHNEGQQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N2O6/c1-4-41-15-16-12-23(39-2)26(24(13-16)40-3)18-9-8-17(28-25(18)19(31)10-11-34-28)14-22(30(37)38)35-29(36)27-20(32)6-5-7-21(27)33/h5-13,22H,4,14-15H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 585.00 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).