[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate

C18H16O3 — CID 2795085

IUPAC[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C18H16O3/c1-13-7-9-15(10-8-13)11-12-17(20)16-5-3-4-6-18(16)21-14(2)19/h3-12H,1-2H3
InChIKeyNKCVTAGBAPFAKL-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.82
Rot. Bonds4

About [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate

[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate (PubChem CID 2795085) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate
PubChem CID2795085
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C18H16O3/c1-13-7-9-15(10-8-13)11-12-17(20)16-5-3-4-6-18(16)21-14(2)19/h3-12H,1-2H3
InChIKeyNKCVTAGBAPFAKL-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 140808569
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
[2-[1-acetyloxy-3-(4-methylphenyl)prop-2-enyl]phenyl] acetate
CID 123697769
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(2-propan-2-ylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 917922
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate?
The IUPAC name of [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate (CID 2795085) is [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate.
What is the SMILES notation for [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate?
The canonical SMILES for [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate?
The InChIKey is NKCVTAGBAPFAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-7-9-15(10-8-13)11-12-17(20)16-5-3-4-6-18(16)21-14(2)19/h3-12H,1-2H3.
What are the key properties of [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate?
[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate has a molecular weight of 280.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate is sourced from PubChem (CID 2795085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).