3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid

C21H12Cl4FNO4 — CID 78319503

IUPAC3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2cc(OCc3ccc(Cl)cc3F)ccc2Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl4FNO4/c22-12-2-1-10(18(26)7-12)9-31-13-3-4-15(23)14(8-13)20(28)27-19-16(24)5-11(21(29)30)6-17(19)25/h1-8H,9H2,(H,27,28)(H,29,30)
InChIKeyRDQDQNQEOOCKOQ-UHFFFAOYSA-N
MW503.14 g/mol
LogP6.97
Rot. Bonds6

About 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid

3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid (PubChem CID 78319503) has the molecular formula C21H12Cl4FNO4 and a molecular weight of 503.14 g/mol. Its IUPAC name is 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
PubChem CID78319503
Molecular FormulaC21H12Cl4FNO4
Molecular Weight503.14 g/mol
Exact Mass500.95
IUPAC Name3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2cc(OCc3ccc(Cl)cc3F)ccc2Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl4FNO4/c22-12-2-1-10(18(26)7-12)9-31-13-3-4-15(23)14(8-13)20(28)27-19-16(24)5-11(21(29)30)6-17(19)25/h1-8H,9H2,(H,27,28)(H,29,30)
InChIKeyRDQDQNQEOOCKOQ-UHFFFAOYSA-N
XLogP6.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.14
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
2-[5-chloro-4-[[2-chloro-5-[(3-chlorophenyl)methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
CID 24952552
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
2-[3-chloro-4-[[2-chloro-5-[(3-chlorophenyl)methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
CID 24952187
2-[3-chloro-4-[[2-chloro-5-[(4-chlorophenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 24957937
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid (CID 78319503) is 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid is O=C(O)c1cc(Cl)c(NC(=O)c2cc(OCc3ccc(Cl)cc3F)ccc2Cl)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid?
The InChIKey is RDQDQNQEOOCKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4FNO4/c22-12-2-1-10(18(26)7-12)9-31-13-3-4-15(23)14(8-13)20(28)27-19-16(24)5-11(21(29)30)6-17(19)25/h1-8H,9H2,(H,27,28)(H,29,30).
What are the key properties of 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid?
3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid has a molecular weight of 503.14 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 78319503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).