(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid

C31H23NO5 — CID 136698344

IUPAC(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid
SMILESC[C@H](/N=C/c1cc2ccccc2c(-c2c(OC(=O)c3ccccc3)ccc3ccccc23)c1O)C(=O)O
InChIInChI=1S/C31H23NO5/c1-19(30(34)35)32-18-23-17-22-12-6-8-14-25(22)28(29(23)33)27-24-13-7-5-9-20(24)15-16-26(27)37-31(36)21-10-3-2-4-11-21/h2-19,33H,1H3,(H,34,35)/b32-18+/t19-/m0/s1
InChIKeyWWIIIBVXHCYOCO-BVDLXKEDSA-N
MW489.53 g/mol
LogP6.48
Rot. Bonds6

About (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid

(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid (PubChem CID 136698344) has the molecular formula C31H23NO5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid
PubChem CID136698344
Molecular FormulaC31H23NO5
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid
SMILESC[C@H](/N=C/c1cc2ccccc2c(-c2c(OC(=O)c3ccccc3)ccc3ccccc23)c1O)C(=O)O
InChIInChI=1S/C31H23NO5/c1-19(30(34)35)32-18-23-17-22-12-6-8-14-25(22)28(29(23)33)27-24-13-7-5-9-20(24)15-16-26(27)37-31(36)21-10-3-2-4-11-21/h2-19,33H,1H3,(H,34,35)/b32-18+/t19-/m0/s1
InChIKeyWWIIIBVXHCYOCO-BVDLXKEDSA-N
XLogP6.48
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 136698354
(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 136698356
(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium
CID 135477843
(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
CID 11060399
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol;manganese;acetate
CID 159266741
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid (CID 136698344) is (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid is C[C@H](/N=C/c1cc2ccccc2c(-c2c(OC(=O)c3ccccc3)ccc3ccccc23)c1O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid?
The InChIKey is WWIIIBVXHCYOCO-BVDLXKEDSA-N. The full InChI is InChI=1S/C31H23NO5/c1-19(30(34)35)32-18-23-17-22-12-6-8-14-25(22)28(29(23)33)27-24-13-7-5-9-20(24)15-16-26(27)37-31(36)21-10-3-2-4-11-21/h2-19,33H,1H3,(H,34,35)/b32-18+/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid?
(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid has a molecular weight of 489.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid is sourced from PubChem (CID 136698344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).