methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate

C20H21NO3 — CID 66958346

IUPACmethyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(NC(=O)CCCc2ccccc2)c1
InChIInChI=1S/C20H21NO3/c1-24-20(23)14-13-17-10-5-11-18(15-17)21-19(22)12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13-15H,6,9,12H2,1H3,(H,21,22)
InChIKeyAVIKZGVKGNZAQI-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.83
Rot. Bonds7

About methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate

methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate (PubChem CID 66958346) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
PubChem CID66958346
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(NC(=O)CCCc2ccccc2)c1
InChIInChI=1S/C20H21NO3/c1-24-20(23)14-13-17-10-5-11-18(15-17)21-19(22)12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13-15H,6,9,12H2,1H3,(H,21,22)
InChIKeyAVIKZGVKGNZAQI-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-(4-phenylbutanoylamino)phenyl]carbamate
CID 60533219
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
N-(3-acetamidophenyl)-3-(3-phenylpropylamino)propanamide
CID 109030973
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate (CID 66958346) is methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(NC(=O)CCCc2ccccc2)c1.
What is the InChIKey of methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate?
The InChIKey is AVIKZGVKGNZAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-20(23)14-13-17-10-5-11-18(15-17)21-19(22)12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13-15H,6,9,12H2,1H3,(H,21,22).
What are the key properties of methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate?
methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 66958346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).