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

C19H14ClO2- — CID 18705698

IUPAC2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
SMILESC=C(C(=O)[O-])c1ccccc1/C=C/C=C/c1ccccc1Cl
InChIInChI=1S/C19H15ClO2/c1-14(19(21)22)17-12-6-4-9-15(17)8-2-3-10-16-11-5-7-13-18(16)20/h2-13H,1H2,(H,21,22)/p-1/b8-2+,10-3+
InChIKeyDKIVBCFDNXSTLP-LFQLTVTGSA-M
MW309.77 g/mol
LogP3.83
Rot. Bonds5

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

2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate (PubChem CID 18705698) has the molecular formula C19H14ClO2- and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
PubChem CID18705698
Molecular FormulaC19H14ClO2-
Molecular Weight309.77 g/mol
Exact Mass309.07
IUPAC Name2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
SMILESC=C(C(=O)[O-])c1ccccc1/C=C/C=C/c1ccccc1Cl
InChIInChI=1S/C19H15ClO2/c1-14(19(21)22)17-12-6-4-9-15(17)8-2-3-10-16-11-5-7-13-18(16)20/h2-13H,1H2,(H,21,22)/p-1/b8-2+,10-3+
InChIKeyDKIVBCFDNXSTLP-LFQLTVTGSA-M
XLogP3.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.83
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-chloro-6-fluorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate
CID 18705692
1-chloro-2-[(1E,3E,5E)-6-(2-chlorophenyl)hexa-1,3,5-trienyl]benzene
CID 59205815
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
1-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]benzene
CID 84820223
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)
CID 6433758
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
calcium bis(2-phenylprop-2-enoate)
CID 67848212
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
1-(2-chlorophenyl)-2-phenylprop-2-en-1-one;dichloromethane
CID 159229035

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
The IUPAC name of 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate (CID 18705698) is 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate is C=C(C(=O)[O-])c1ccccc1/C=C/C=C/c1ccccc1Cl.
What is the InChIKey of 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
The InChIKey is DKIVBCFDNXSTLP-LFQLTVTGSA-M. The full InChI is InChI=1S/C19H15ClO2/c1-14(19(21)22)17-12-6-4-9-15(17)8-2-3-10-16-11-5-7-13-18(16)20/h2-13H,1H2,(H,21,22)/p-1/b8-2+,10-3+.
What are the key properties of 2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate?
2-[2-[(1E,3E)-4-(2-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate has a molecular weight of 309.77 g/mol, XLogP of 3.83, 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-chlorophenyl)buta-1,3-dienyl]phenyl]prop-2-enoate is sourced from PubChem (CID 18705698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).