2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid

C19H19NO3 — CID 136693257

IUPAC2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid
SMILESC=CCC(Cc1ccccc1)(/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C19H19NO3/c1-2-12-19(18(22)23,13-15-8-4-3-5-9-15)20-14-16-10-6-7-11-17(16)21/h2-11,14,21H,1,12-13H2,(H,22,23)/b20-14+
InChIKeyANTATFAOTDPXJD-XSFVSMFZSA-N
MW309.37 g/mol
LogP3.45
Rot. Bonds7

About 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid

2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid (PubChem CID 136693257) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid
PubChem CID136693257
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid
SMILESC=CCC(Cc1ccccc1)(/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C19H19NO3/c1-2-12-19(18(22)23,13-15-8-4-3-5-9-15)20-14-16-10-6-7-11-17(16)21/h2-11,14,21H,1,12-13H2,(H,22,23)/b20-14+
InChIKeyANTATFAOTDPXJD-XSFVSMFZSA-N
XLogP3.45
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
CID 18722156
3-benzyl-3-ethenylhex-5-en-2-one
CID 101401737
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
(2R)-2-amino-2-benzylpent-4-enamide
CID 135080853
2-[(E)-trifluoromethyliminomethyl]phenol
CID 177436238
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
2-(benzhydrylideneamino)-2-prop-2-enylpent-4-enamide
CID 71446342
4-benzylhepta-1,6-dien-4-amine
CID 15310873
2-benzyl-2-(dimethylaminomethylideneamino)pentanoic acid
CID 24974248
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanal
CID 136613128

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid?
The IUPAC name of 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid (CID 136693257) is 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid.
What is the SMILES notation for 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid?
The canonical SMILES for 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid is C=CCC(Cc1ccccc1)(/N=C/c1ccccc1O)C(=O)O.
What is the InChIKey of 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid?
The InChIKey is ANTATFAOTDPXJD-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-12-19(18(22)23,13-15-8-4-3-5-9-15)20-14-16-10-6-7-11-17(16)21/h2-11,14,21H,1,12-13H2,(H,22,23)/b20-14+.
What are the key properties of 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid?
2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(2-hydroxyphenyl)methylideneamino]pent-4-enoic acid is sourced from PubChem (CID 136693257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).