2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid

C43H31F5N2O9 — CID 159110661

IUPAC2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid
SMILESCOc1cc(F)cc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(F)c2)c1.COc1ccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(F)c2)cc1OC
InChIInChI=1S/C22H17F2NO5.C21H14F3NO4/c1-29-18-8-7-12(11-19(18)30-2)13-9-16(23)20(17(24)10-13)25-21(26)14-5-3-4-6-15(14)22(27)28;1-29-14-7-11(6-13(22)10-14)12-8-17(23)19(18(24)9-12)25-20(26)15-4-2-3-5-16(15)21(27)28/h3-11H,1-2H3,(H,25,26)(H,27,28);2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyKELDMSXOQUNJOA-UHFFFAOYSA-N
MW814.72 g/mol
LogP9.33
Rot. Bonds11

About 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid

2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid (PubChem CID 159110661) has the molecular formula C43H31F5N2O9 and a molecular weight of 814.72 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid
PubChem CID159110661
Molecular FormulaC43H31F5N2O9
Molecular Weight814.72 g/mol
Exact Mass814.19
IUPAC Name2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid
SMILESCOc1cc(F)cc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(F)c2)c1.COc1ccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(F)c2)cc1OC
InChIInChI=1S/C22H17F2NO5.C21H14F3NO4/c1-29-18-8-7-12(11-19(18)30-2)13-9-16(23)20(17(24)10-13)25-21(26)14-5-3-4-6-15(14)22(27)28;1-29-14-7-11(6-13(22)10-14)12-8-17(23)19(18(24)9-12)25-20(26)15-4-2-3-5-16(15)21(27)28/h3-11H,1-2H3,(H,25,26)(H,27,28);2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyKELDMSXOQUNJOA-UHFFFAOYSA-N
XLogP9.33
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.72
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
2-[(4-bromo-2,6-difluorophenyl)carbamoyl]benzoic acid
CID 65470052
1-N,3-N-bis(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157110
4-(3-fluoro-5-methoxyphenyl)benzoic acid
CID 68930625
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
N-(4-bromo-2,6-difluorophenyl)-2-methoxybenzamide
CID 65499723
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228002
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxybenzamide
CID 8698901
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 2016311

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid (CID 159110661) is 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid is COc1cc(F)cc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(F)c2)c1.COc1ccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(F)c2)cc1OC.
What is the InChIKey of 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid?
The InChIKey is KELDMSXOQUNJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO5.C21H14F3NO4/c1-29-18-8-7-12(11-19(18)30-2)13-9-16(23)20(17(24)10-13)25-21(26)14-5-3-4-6-15(14)22(27)28;1-29-14-7-11(6-13(22)10-14)12-8-17(23)19(18(24)9-12)25-20(26)15-4-2-3-5-16(15)21(27)28/h3-11H,1-2H3,(H,25,26)(H,27,28);2-10H,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid?
2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid has a molecular weight of 814.72 g/mol, XLogP of 9.33, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159110661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).