butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate

C20H21NO3 — CID 135014575

IUPACbutyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-3-15-24-19(22)14-13-16-9-7-8-12-18(16)20(23)21-17-10-5-4-6-11-17/h4-14H,2-3,15H2,1H3,(H,21,23)/b14-13+
InChIKeyGRAMACGQNCZAAM-BUHFOSPRSA-N
MW323.39 g/mol
LogP4.30
Rot. Bonds7

About butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate

butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 135014575) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
PubChem CID135014575
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namebutyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-3-15-24-19(22)14-13-16-9-7-8-12-18(16)20(23)21-17-10-5-4-6-11-17/h4-14H,2-3,15H2,1H3,(H,21,23)/b14-13+
InChIKeyGRAMACGQNCZAAM-BUHFOSPRSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl 3-[2-(phenylmethoxycarbamoyl)phenyl]prop-2-enoate
CID 87710214
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
tetradecyl 2-(phenylcarbamoyl)naphthalene-1-carboxylate
CID 163647049
1-N-butyl-2-N-phenylbenzene-1,2-dicarboxamide
CID 13492483
2-butyl-N-phenylbenzamide
CID 3695058
2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
CID 169479829
N-(4-ethylphenyl)-2-[(E)-2-phenylethenyl]benzamide
CID 72696812
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate (CID 135014575) is butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is GRAMACGQNCZAAM-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-3-15-24-19(22)14-13-16-9-7-8-12-18(16)20(23)21-17-10-5-4-6-11-17/h4-14H,2-3,15H2,1H3,(H,21,23)/b14-13+.
What are the key properties of butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate?
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 135014575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).