2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal

C19H15ClO3 — CID 173435819

IUPAC2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal
SMILESO=CC(=Cc1ccccc1)OCC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO3/c20-17-9-6-15(7-10-17)8-11-18(22)14-23-19(13-21)12-16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyNLIYFNBFPGEZKK-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.18
Rot. Bonds7

About 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal

2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal (PubChem CID 173435819) has the molecular formula C19H15ClO3 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal
PubChem CID173435819
Molecular FormulaC19H15ClO3
Molecular Weight326.78 g/mol
Exact Mass326.07
IUPAC Name2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal
SMILESO=CC(=Cc1ccccc1)OCC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO3/c20-17-9-6-15(7-10-17)8-11-18(22)14-23-19(13-21)12-16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyNLIYFNBFPGEZKK-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethoxy)-3-phenylprop-2-enal
CID 54119868
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
(E)-4-phenyl-1-phenylmethoxybut-3-en-2-one
CID 134965413
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(Z)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenyl-N-propylprop-2-enamide
CID 155278061
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal (CID 173435819) is 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal is O=CC(=Cc1ccccc1)OCC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal?
The InChIKey is NLIYFNBFPGEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO3/c20-17-9-6-15(7-10-17)8-11-18(22)14-23-19(13-21)12-16-4-2-1-3-5-16/h1-13H,14H2.
What are the key properties of 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal?
2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal has a molecular weight of 326.78 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-oxobut-3-enoxy]-3-phenylprop-2-enal is sourced from PubChem (CID 173435819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).