2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid

C28H29NO3 — CID 173049315

IUPAC2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid
SMILESCC=CCC(N=C(c1ccccc1)c1ccccc1)(C(=O)O)C(C)OCc1ccccc1
InChIInChI=1S/C28H29NO3/c1-3-4-20-28(27(30)31,22(2)32-21-23-14-8-5-9-15-23)29-26(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h3-19,22H,20-21H2,1-2H3,(H,30,31)
InChIKeyAAANORVBKBNBSH-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.92
Rot. Bonds10

About 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid

2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid (PubChem CID 173049315) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid
PubChem CID173049315
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid
SMILESCC=CCC(N=C(c1ccccc1)c1ccccc1)(C(=O)O)C(C)OCc1ccccc1
InChIInChI=1S/C28H29NO3/c1-3-4-20-28(27(30)31,22(2)32-21-23-14-8-5-9-15-23)29-26(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h3-19,22H,20-21H2,1-2H3,(H,30,31)
InChIKeyAAANORVBKBNBSH-UHFFFAOYSA-N
XLogP5.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
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

2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid
CID 21183090
tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
CID 174708236
1-phenylmethoxyethyl benzoate
CID 147024135
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid
CID 89156400
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
6-phenylmethoxyoctan-3-one
CID 163975632
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246
2-phenylmethoxybutanoic acid
CID 11816388
1-phenylmethoxyethylphosphonic acid
CID 174787824

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid (CID 173049315) is 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid is CC=CCC(N=C(c1ccccc1)c1ccccc1)(C(=O)O)C(C)OCc1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid?
The InChIKey is AAANORVBKBNBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-4-20-28(27(30)31,22(2)32-21-23-14-8-5-9-15-23)29-26(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h3-19,22H,20-21H2,1-2H3,(H,30,31).
What are the key properties of 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid?
2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid has a molecular weight of 427.54 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-2-(1-phenylmethoxyethyl)hex-4-enoic acid is sourced from PubChem (CID 173049315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).