4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid

C20H13Cl2NO4 — CID 1249259

IUPAC4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H13Cl2NO4/c21-17-10-15(16(20(25)26)11-18(17)22)19(24)23-12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11H,(H,23,24)(H,25,26)
InChIKeyDUUDDQLVNUYYMC-UHFFFAOYSA-N
MW402.23 g/mol
LogP5.74
Rot. Bonds5

About 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid

4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid (PubChem CID 1249259) has the molecular formula C20H13Cl2NO4 and a molecular weight of 402.23 g/mol. Its IUPAC name is 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid
PubChem CID1249259
Molecular FormulaC20H13Cl2NO4
Molecular Weight402.23 g/mol
Exact Mass401.02
IUPAC Name4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H13Cl2NO4/c21-17-10-15(16(20(25)26)11-18(17)22)19(24)23-12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11H,(H,23,24)(H,25,26)
InChIKeyDUUDDQLVNUYYMC-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid (CID 1249259) is 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is DUUDDQLVNUYYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO4/c21-17-10-15(16(20(25)26)11-18(17)22)19(24)23-12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11H,(H,23,24)(H,25,26).
What are the key properties of 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid?
4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 402.23 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(4-phenoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 1249259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).