1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea

C17H9Cl2F3N2O2 — CID 90987709

IUPAC1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)cc1F)Nc1c(Cl)cc(Cl)c2ccc(O)cc12
InChIInChI=1S/C17H9Cl2F3N2O2/c18-10-4-11(19)16(9-3-7(25)1-2-8(9)10)24-17(26)23-15-6-13(21)12(20)5-14(15)22/h1-6,25H,(H2,23,24,26)
InChIKeyOKFWDEXGCLXJQJ-UHFFFAOYSA-N
MW401.17 g/mol
LogP5.91
Rot. Bonds2

About 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea

1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea (PubChem CID 90987709) has the molecular formula C17H9Cl2F3N2O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea
PubChem CID90987709
Molecular FormulaC17H9Cl2F3N2O2
Molecular Weight401.17 g/mol
Exact Mass400.00
IUPAC Name1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)cc1F)Nc1c(Cl)cc(Cl)c2ccc(O)cc12
InChIInChI=1S/C17H9Cl2F3N2O2/c18-10-4-11(19)16(9-3-7(25)1-2-8(9)10)24-17(26)23-15-6-13(21)12(20)5-14(15)22/h1-6,25H,(H2,23,24,26)
InChIKeyOKFWDEXGCLXJQJ-UHFFFAOYSA-N
XLogP5.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.17
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(5-fluoro-2-methylphenyl)urea
CID 142211345
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(3,5-dichlorophenyl)urea
CID 91474575
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2,4-dichloro-7-hydroxynaphthalen-1-yl)urea
CID 91250846
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(3,4-dimethylphenyl)urea
CID 91115284
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(4-methoxyphenyl)urea
CID 91210833
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-[(4-methylphenyl)methyl]urea
CID 90753247
1-(2-chloro-4-hydroxyphenyl)-3-(2,4-difluorophenyl)urea
CID 64789111
4-hydroxy-2-methyl-N-(2,4,5-trifluorophenyl)benzamide
CID 103863779
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
(2,4,5-trifluorophenyl)carbamic acid
CID 89413895
[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate
CID 91267078
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea
CID 126554696

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea (CID 90987709) is 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1cc(F)c(F)cc1F)Nc1c(Cl)cc(Cl)c2ccc(O)cc12.
What is the InChIKey of 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is OKFWDEXGCLXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2/c18-10-4-11(19)16(9-3-7(25)1-2-8(9)10)24-17(26)23-15-6-13(21)12(20)5-14(15)22/h1-6,25H,(H2,23,24,26).
What are the key properties of 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea?
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 401.17 g/mol, XLogP of 5.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 90987709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).