(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid

C14H17NO3 — CID 66804271

IUPAC(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)/C=C(\Cc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)8-10-3-5-11(6-4-10)13(15)16/h3-7,9H,8H2,1-2H3,(H2,15,16)(H,17,18)/b12-7+
InChIKeyCYVSRWSVUDZJFR-KPKJPENVSA-N
MW247.29 g/mol
LogP2.00
Rot. Bonds5

About (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid

(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid (PubChem CID 66804271) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
PubChem CID66804271
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)/C=C(\Cc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)8-10-3-5-11(6-4-10)13(15)16/h3-7,9H,8H2,1-2H3,(H2,15,16)(H,17,18)/b12-7+
InChIKeyCYVSRWSVUDZJFR-KPKJPENVSA-N
XLogP2.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid
CID 77169878
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate
CID 59706498
(E)-2-(4-butylphenyl)-4-methylpent-2-enamide
CID 123617537
(Z)-but-2-ene;4-ethylbenzamide
CID 143666599
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-(2-phenylethyl)benzamide
CID 23130460
4-[3-(propan-2-ylamino)propoxymethyl]benzamide
CID 62343389
benzamide;2,3-dimethylbutane
CID 162214835
4-(4-ethylphenyl)benzamide
CID 53425878

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid?
The IUPAC name of (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid (CID 66804271) is (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid is CC(C)/C=C(\Cc1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid?
The InChIKey is CYVSRWSVUDZJFR-KPKJPENVSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)8-10-3-5-11(6-4-10)13(15)16/h3-7,9H,8H2,1-2H3,(H2,15,16)(H,17,18)/b12-7+.
What are the key properties of (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid?
(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 66804271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).