2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C26H24F4N4O5 — CID 22895447

IUPAC2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESCc1ccc(OCCCNC(=O)Nc2ccc(NNC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H24F4N4O5/c1-13-4-9-17(14(2)12-13)39-11-3-10-31-26(38)32-15-5-7-16(8-6-15)33-34-24(35)18-19(25(36)37)21(28)23(30)22(29)20(18)27/h4-9,12,33H,3,10-11H2,1-2H3,(H,34,35)(H,36,37)(H2,31,32,38)
InChIKeyBNESQDAABGTGKE-UHFFFAOYSA-N
MW548.49 g/mol
LogP4.91
Rot. Bonds10

About 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 22895447) has the molecular formula C26H24F4N4O5 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID22895447
Molecular FormulaC26H24F4N4O5
Molecular Weight548.49 g/mol
Exact Mass548.17
IUPAC Name2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESCc1ccc(OCCCNC(=O)Nc2ccc(NNC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H24F4N4O5/c1-13-4-9-17(14(2)12-13)39-11-3-10-31-26(38)32-15-5-7-16(8-6-15)33-34-24(35)18-19(25(36)37)21(28)23(30)22(29)20(18)27/h4-9,12,33H,3,10-11H2,1-2H3,(H,34,35)(H,36,37)(H2,31,32,38)
InChIKeyBNESQDAABGTGKE-UHFFFAOYSA-N
XLogP4.91
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
1-(4-methylphenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974475
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate
CID 18725069
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 18716817
1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea
CID 92541792
1-(4-fluorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974631
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 22895447) is 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is Cc1ccc(OCCCNC(=O)Nc2ccc(NNC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is BNESQDAABGTGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O5/c1-13-4-9-17(14(2)12-13)39-11-3-10-31-26(38)32-15-5-7-16(8-6-15)33-34-24(35)18-19(25(36)37)21(28)23(30)22(29)20(18)27/h4-9,12,33H,3,10-11H2,1-2H3,(H,34,35)(H,36,37)(H2,31,32,38).
What are the key properties of 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 548.49 g/mol, XLogP of 4.91, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 22895447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).