2-methyl-5-(N-phenylanilino)pent-2-enoic acid

C18H19NO2 — CID 56984186

IUPAC2-methyl-5-(N-phenylanilino)pent-2-enoic acid
SMILESCC(=CCCN(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO2/c1-15(18(20)21)9-8-14-19(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-7,9-13H,8,14H2,1H3,(H,20,21)
InChIKeyZCDCMGGRBCDOFK-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.25
Rot. Bonds6

About 2-methyl-5-(N-phenylanilino)pent-2-enoic acid

2-methyl-5-(N-phenylanilino)pent-2-enoic acid (PubChem CID 56984186) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methyl-5-(N-phenylanilino)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-(N-phenylanilino)pent-2-enoic acid
PubChem CID56984186
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-methyl-5-(N-phenylanilino)pent-2-enoic acid
SMILESCC(=CCCN(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO2/c1-15(18(20)21)9-8-14-19(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-7,9-13H,8,14H2,1H3,(H,20,21)
InChIKeyZCDCMGGRBCDOFK-UHFFFAOYSA-N
XLogP4.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid
CID 67574950
2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid
CID 69434874
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
(E)-2-methyl-11-phenylmethoxyundec-2-enoic acid
CID 142611207
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 161495453
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid
CID 57201244
2-methyl-5-(2-methylphenoxy)pent-2-enoic acid
CID 66809689

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(N-phenylanilino)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-(N-phenylanilino)pent-2-enoic acid (CID 56984186) is 2-methyl-5-(N-phenylanilino)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-(N-phenylanilino)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-(N-phenylanilino)pent-2-enoic acid is CC(=CCCN(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-5-(N-phenylanilino)pent-2-enoic acid?
The InChIKey is ZCDCMGGRBCDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-15(18(20)21)9-8-14-19(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-7,9-13H,8,14H2,1H3,(H,20,21).
What are the key properties of 2-methyl-5-(N-phenylanilino)pent-2-enoic acid?
2-methyl-5-(N-phenylanilino)pent-2-enoic acid has a molecular weight of 281.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(N-phenylanilino)pent-2-enoic acid is sourced from PubChem (CID 56984186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).