4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid

C29H28ClF2NO8 — CID 160717890

IUPAC4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(CC2COCCO2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C29H28ClF2NO8/c1-38-26-14-33(28(35)13-22(26)21-11-19(30)6-7-25(21)41-16-27(31)32)23(12-20-15-39-8-9-40-20)24(34)10-17-2-4-18(5-3-17)29(36)37/h2-7,11,13-14,20,23,27H,8-10,12,15-16H2,1H3,(H,36,37)
InChIKeyRSSHHWKFJDHYHT-UHFFFAOYSA-N
MW591.99 g/mol
LogP4.68
Rot. Bonds12

About 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid

4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid (PubChem CID 160717890) has the molecular formula C29H28ClF2NO8 and a molecular weight of 591.99 g/mol. Its IUPAC name is 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid
PubChem CID160717890
Molecular FormulaC29H28ClF2NO8
Molecular Weight591.99 g/mol
Exact Mass591.15
IUPAC Name4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(CC2COCCO2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C29H28ClF2NO8/c1-38-26-14-33(28(35)13-22(26)21-11-19(30)6-7-25(21)41-16-27(31)32)23(12-20-15-39-8-9-40-20)24(34)10-17-2-4-18(5-3-17)29(36)37/h2-7,11,13-14,20,23,27H,8-10,12,15-16H2,1H3,(H,36,37)
InChIKeyRSSHHWKFJDHYHT-UHFFFAOYSA-N
XLogP4.68
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate
CID 159517725
4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one
CID 153113058
4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 159924126
4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
CID 160679709
4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 162022525
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
CID 158778319
4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
CID 164984803
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
CID 153073849
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid
CID 153227089
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid (CID 160717890) is 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid is COc1cn(C(CC2COCCO2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1OCC(F)F.
What is the InChIKey of 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid?
The InChIKey is RSSHHWKFJDHYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2NO8/c1-38-26-14-33(28(35)13-22(26)21-11-19(30)6-7-25(21)41-16-27(31)32)23(12-20-15-39-8-9-40-20)24(34)10-17-2-4-18(5-3-17)29(36)37/h2-7,11,13-14,20,23,27H,8-10,12,15-16H2,1H3,(H,36,37).
What are the key properties of 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid?
4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid has a molecular weight of 591.99 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 160717890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).