[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate

C25H16Cl3FN2O3 — CID 91267078

IUPAC[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(Cl)cc(Cl)c(NC(=O)Nc3cccc(-c4ccc(Cl)c(F)c4)c3)c2c1
InChIInChI=1S/C25H16Cl3FN2O3/c1-13(32)34-17-6-7-18-19(11-17)24(22(28)12-21(18)27)31-25(33)30-16-4-2-3-14(9-16)15-5-8-20(26)23(29)10-15/h2-12H,1H3,(H2,30,31,33)
InChIKeyCXSSBAXNVYJHGW-UHFFFAOYSA-N
MW517.77 g/mol
LogP8.18
Rot. Bonds4

About [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate

[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate (PubChem CID 91267078) has the molecular formula C25H16Cl3FN2O3 and a molecular weight of 517.77 g/mol. Its IUPAC name is [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate
PubChem CID91267078
Molecular FormulaC25H16Cl3FN2O3
Molecular Weight517.77 g/mol
Exact Mass516.02
IUPAC Name[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(Cl)cc(Cl)c(NC(=O)Nc3cccc(-c4ccc(Cl)c(F)c4)c3)c2c1
InChIInChI=1S/C25H16Cl3FN2O3/c1-13(32)34-17-6-7-18-19(11-17)24(22(28)12-21(18)27)31-25(33)30-16-4-2-3-14(9-16)15-5-8-20(26)23(29)10-15/h2-12H,1H3,(H2,30,31,33)
InChIKeyCXSSBAXNVYJHGW-UHFFFAOYSA-N
XLogP8.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.77
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(4-methoxyphenyl)urea
CID 91210833
[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865332
[3-[(4-ethoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865154
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(3,4-dimethylphenyl)urea
CID 91115284
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(3,5-dichlorophenyl)urea
CID 91474575
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(2,4,5-trifluorophenyl)urea
CID 90987709
1-(2-chloro-6-fluorophenyl)-3-[3-(dimethylamino)phenyl]urea
CID 108896576
[3-(benzhydrylcarbamoylamino)phenyl] acetate
CID 108865115
[3-[(2-hydroxyphenyl)carbamoylamino]phenyl] acetate
CID 108865153
[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
CID 108865196
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248

Frequently Asked Questions

What is the IUPAC name of [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate?
The IUPAC name of [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate (CID 91267078) is [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate.
What is the SMILES notation for [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate?
The canonical SMILES for [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2c(Cl)cc(Cl)c(NC(=O)Nc3cccc(-c4ccc(Cl)c(F)c4)c3)c2c1.
What is the InChIKey of [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate?
The InChIKey is CXSSBAXNVYJHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3FN2O3/c1-13(32)34-17-6-7-18-19(11-17)24(22(28)12-21(18)27)31-25(33)30-16-4-2-3-14(9-16)15-5-8-20(26)23(29)10-15/h2-12H,1H3,(H2,30,31,33).
What are the key properties of [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate?
[5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate has a molecular weight of 517.77 g/mol, XLogP of 8.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dichloro-8-[[3-(4-chloro-3-fluorophenyl)phenyl]carbamoylamino]naphthalen-2-yl] acetate is sourced from PubChem (CID 91267078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).