(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate

C16H11ClO3 — CID 39199925

IUPAC(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=Cc1cccc(OC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H11ClO3/c17-14-7-4-12(5-8-14)6-9-16(19)20-15-3-1-2-13(10-15)11-18/h1-11H/b9-6+
InChIKeyPXAOIOHMTRJIMW-RMKNXTFCSA-N
MW286.71 g/mol
LogP3.77
Rot. Bonds4

About (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate

(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 39199925) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID39199925
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=Cc1cccc(OC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H11ClO3/c17-14-7-4-12(5-8-14)6-9-16(19)20-15-3-1-2-13(10-15)11-18/h1-11H/b9-6+
InChIKeyPXAOIOHMTRJIMW-RMKNXTFCSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
bis(3-formylphenyl) oxalate
CID 10968521
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
(3-formylphenyl) 3-chloropropanoate
CID 87706674
methyl (E)-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate (CID 39199925) is (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate is O=Cc1cccc(OC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is PXAOIOHMTRJIMW-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H11ClO3/c17-14-7-4-12(5-8-14)6-9-16(19)20-15-3-1-2-13(10-15)11-18/h1-11H/b9-6+.
What are the key properties of (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 286.71 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 39199925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).