3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid

C15H12Cl2N2O4 — CID 108880826

IUPAC3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
SMILESO=C(NCOc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12Cl2N2O4/c16-10-4-5-13(12(17)7-10)23-8-18-15(22)19-11-3-1-2-9(6-11)14(20)21/h1-7H,8H2,(H,20,21)(H2,18,19,22)
InChIKeyRBDYGOFCNFKCMZ-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.85
Rot. Bonds5

About 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid

3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid (PubChem CID 108880826) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
PubChem CID108880826
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
SMILESO=C(NCOc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12Cl2N2O4/c16-10-4-5-13(12(17)7-10)23-8-18-15(22)19-11-3-1-2-9(6-11)14(20)21/h1-7H,8H2,(H,20,21)(H2,18,19,22)
InChIKeyRBDYGOFCNFKCMZ-UHFFFAOYSA-N
XLogP3.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-3-(3-hydroxyphenyl)urea
CID 108880828
1-[(2,4-dichlorophenoxy)methyl]-3-(3,4-dichlorophenyl)urea
CID 108880841
1-[(2,4-dichlorophenoxy)methyl]-3-(3-methoxyphenyl)urea
CID 108880965
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108881068
1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxyphenyl)urea
CID 108880931
1-[(2,4-dichlorophenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108881118
1-(3-acetylphenyl)-3-[(4-chlorophenoxy)methyl]urea
CID 108885167
1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880884
1-[(2,4-dichlorophenoxy)methyl]-3-ethylurea
CID 108880980
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-(2-chloro-3-pyridinyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880972

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid (CID 108880826) is 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid is O=C(NCOc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid?
The InChIKey is RBDYGOFCNFKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c16-10-4-5-13(12(17)7-10)23-8-18-15(22)19-11-3-1-2-9(6-11)14(20)21/h1-7H,8H2,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid?
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid has a molecular weight of 355.18 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108880826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).