3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid

C18H14F4N2O4 — CID 69081740

IUPAC3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)cccc1C=CC(=O)O
InChIInChI=1S/C18H14F4N2O4/c1-28-14-7-6-11(18(20,21)22)9-13(14)23-17(27)24-16-10(5-8-15(25)26)3-2-4-12(16)19/h2-9H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyGXZHLVXWOCCJJS-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.59
Rot. Bonds5

About 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid

3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid (PubChem CID 69081740) has the molecular formula C18H14F4N2O4 and a molecular weight of 398.31 g/mol. Its IUPAC name is 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
PubChem CID69081740
Molecular FormulaC18H14F4N2O4
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)cccc1C=CC(=O)O
InChIInChI=1S/C18H14F4N2O4/c1-28-14-7-6-11(18(20,21)22)9-13(14)23-17(27)24-16-10(5-8-15(25)26)3-2-4-12(16)19/h2-9H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyGXZHLVXWOCCJJS-UHFFFAOYSA-N
XLogP4.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate
CID 176532902
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate
CID 122649739
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate
CID 118153701
1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 138720410
1-(2-bromo-6-fluorophenyl)-3-(5-fluoro-2-methoxyphenyl)urea;ethane
CID 143368571
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
CID 123900615
1-(2,6-difluorophenyl)-3-(2,6-dimethoxyphenyl)urea
CID 108867921

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid (CID 69081740) is 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)cccc1C=CC(=O)O.
What is the InChIKey of 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid?
The InChIKey is GXZHLVXWOCCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O4/c1-28-14-7-6-11(18(20,21)22)9-13(14)23-17(27)24-16-10(5-8-15(25)26)3-2-4-12(16)19/h2-9H,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid?
3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid has a molecular weight of 398.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69081740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).