[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate

C27H20ClF2NO2 — CID 174686991

IUPAC[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc(F)cc1Cl)c1cc(F)c2[nH]ccc2c1
InChIInChI=1S/C27H20ClF2NO2/c1-3-19(20-10-9-18(29)15-22(20)28)26(17-13-16-11-12-31-27(16)23(30)14-17)21-7-5-6-8-24(21)33-25(32)4-2/h4-15,31H,2-3H2,1H3/b26-19+
InChIKeyKKVNAXMYUWGBJK-LGUFXXKBSA-N
MW463.91 g/mol
LogP7.56
Rot. Bonds6

About [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate

[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686991) has the molecular formula C27H20ClF2NO2 and a molecular weight of 463.91 g/mol. Its IUPAC name is [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate
PubChem CID174686991
Molecular FormulaC27H20ClF2NO2
Molecular Weight463.91 g/mol
Exact Mass463.12
IUPAC Name[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc(F)cc1Cl)c1cc(F)c2[nH]ccc2c1
InChIInChI=1S/C27H20ClF2NO2/c1-3-19(20-10-9-18(29)15-22(20)28)26(17-13-16-11-12-31-27(16)23(30)14-17)21-7-5-6-8-24(21)33-25(32)4-2/h4-15,31H,2-3H2,1H3/b26-19+
InChIKeyKKVNAXMYUWGBJK-LGUFXXKBSA-N
XLogP7.56
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.91
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686988
[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686879
[2-[(E)-1-(1H-indazol-5-yl)-2-(4-methylphenyl)but-1-enyl]phenyl] prop-2-enoate
CID 174686933
[2-(2,4-dichlorobenzoyl)phenyl] prop-2-enoate
CID 140539986
[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686977
[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
CID 174686819
2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride
CID 66801073
[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686826
[2-[(E)-1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl] prop-2-enoate
CID 174699273
[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699298
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174699348
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
CID 137445379

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate (CID 174686991) is [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc(F)cc1Cl)c1cc(F)c2[nH]ccc2c1.
What is the InChIKey of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The InChIKey is KKVNAXMYUWGBJK-LGUFXXKBSA-N. The full InChI is InChI=1S/C27H20ClF2NO2/c1-3-19(20-10-9-18(29)15-22(20)28)26(17-13-16-11-12-31-27(16)23(30)14-17)21-7-5-6-8-24(21)33-25(32)4-2/h4-15,31H,2-3H2,1H3/b26-19+.
What are the key properties of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate has a molecular weight of 463.91 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).