2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate

C19H13ClFO2- — CID 18705692

IUPAC2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
SMILESC=C(C(=O)[O-])c1ccccc1/C=C/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFO2/c1-13(19(22)23)15-9-4-2-7-14(15)8-3-5-10-16-17(20)11-6-12-18(16)21/h2-12H,1H2,(H,22,23)/p-1/b8-3+,10-5+
InChIKeyLSSUPRHLMCINPI-URBVVNBUSA-M
MW327.76 g/mol
LogP3.97
Rot. Bonds5

About 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate

2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate (PubChem CID 18705692) has the molecular formula C19H13ClFO2- and a molecular weight of 327.76 g/mol. Its IUPAC name is 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
PubChem CID18705692
Molecular FormulaC19H13ClFO2-
Molecular Weight327.76 g/mol
Exact Mass327.06
IUPAC Name2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
SMILESC=C(C(=O)[O-])c1ccccc1/C=C/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFO2/c1-13(19(22)23)15-9-4-2-7-14(15)8-3-5-10-16-17(20)11-6-12-18(16)21/h2-12H,1H2,(H,22,23)/p-1/b8-3+,10-5+
InChIKeyLSSUPRHLMCINPI-URBVVNBUSA-M
XLogP3.97
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
CID 18705698
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
1-(2-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 84848856
1-chloro-3-fluoro-2-[(E)-2-phenylethenyl]benzene
CID 162694789
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
(E)-3-(2-chloro-6-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480207
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(2,6-dichlorophenyl)-(2-fluorophenyl)methanone
CID 13127035
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
The IUPAC name of 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate (CID 18705692) is 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate is C=C(C(=O)[O-])c1ccccc1/C=C/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
The InChIKey is LSSUPRHLMCINPI-URBVVNBUSA-M. The full InChI is InChI=1S/C19H14ClFO2/c1-13(19(22)23)15-9-4-2-7-14(15)8-3-5-10-16-17(20)11-6-12-18(16)21/h2-12H,1H2,(H,22,23)/p-1/b8-3+,10-5+.
What are the key properties of 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate has a molecular weight of 327.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1E,3E)-4-(2-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate is sourced from PubChem (CID 18705692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).