3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid

C21H14Cl2N2O6 — CID 67542680

IUPAC3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid
SMILESO=C(Nc1cc(NC(=O)Oc2ccc(Cl)cc2)cc(C(=O)O)c1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N2O6/c22-13-1-5-17(6-2-13)30-20(28)24-15-9-12(19(26)27)10-16(11-15)25-21(29)31-18-7-3-14(23)4-8-18/h1-11H,(H,24,28)(H,25,29)(H,26,27)
InChIKeySAHXPDXQDXBCRA-UHFFFAOYSA-N
MW461.26 g/mol
LogP5.91
Rot. Bonds5

About 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid

3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid (PubChem CID 67542680) has the molecular formula C21H14Cl2N2O6 and a molecular weight of 461.26 g/mol. Its IUPAC name is 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid
PubChem CID67542680
Molecular FormulaC21H14Cl2N2O6
Molecular Weight461.26 g/mol
Exact Mass460.02
IUPAC Name3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid
SMILESO=C(Nc1cc(NC(=O)Oc2ccc(Cl)cc2)cc(C(=O)O)c1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N2O6/c22-13-1-5-17(6-2-13)30-20(28)24-15-9-12(19(26)27)10-16(11-15)25-21(29)31-18-7-3-14(23)4-8-18/h1-11H,(H,24,28)(H,25,29)(H,26,27)
InChIKeySAHXPDXQDXBCRA-UHFFFAOYSA-N
XLogP5.91
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.26
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chlorophenyl)carbamoylamino]phenyl] N-(4-chlorophenyl)carbamate
CID 1381182
3,5-dichloro-4-(phenoxycarbonylamino)benzoic acid
CID 82811858
phenyl N-[3-chloro-5-(trifluoromethoxy)phenyl]carbamate
CID 164584375
(4-chlorophenyl) 3-acetamidobenzoate
CID 47098149
[4-[(4-chlorophenyl)carbamoylamino]phenyl] benzoate
CID 155294828
(4-chlorophenyl) N-(2-methylprop-2-enoyl)carbamate
CID 59518611
4-chloro(13C)benzoic acid
CID 66995527
3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid
CID 141375202
3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
(4-chlorophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516403
phenyl N-[2-chloro-5-(trifluoromethoxy)phenyl]carbamate
CID 164583961
3,5-bis[(4-ethoxybenzoyl)amino]benzoic acid
CID 1369230

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid?
The IUPAC name of 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid (CID 67542680) is 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid.
What is the SMILES notation for 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid?
The canonical SMILES for 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid is O=C(Nc1cc(NC(=O)Oc2ccc(Cl)cc2)cc(C(=O)O)c1)Oc1ccc(Cl)cc1.
What is the InChIKey of 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid?
The InChIKey is SAHXPDXQDXBCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O6/c22-13-1-5-17(6-2-13)30-20(28)24-15-9-12(19(26)27)10-16(11-15)25-21(29)31-18-7-3-14(23)4-8-18/h1-11H,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid?
3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid has a molecular weight of 461.26 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-chlorophenoxy)carbonylamino]benzoic acid is sourced from PubChem (CID 67542680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).