2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid

C28H24N2O4 — CID 141449226

IUPAC2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3cc(CC(C(=O)O)C(=O)c4ccccc4)ccc3c2)cc1
InChIInChI=1S/C28H24N2O4/c29-27(30)21-9-6-18(7-10-21)17-34-24-13-12-22-14-19(8-11-23(22)16-24)15-25(28(32)33)26(31)20-4-2-1-3-5-20/h1-14,16,25H,15,17H2,(H3,29,30)(H,32,33)
InChIKeyBOLDCMUVXDAQSR-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.83
Rot. Bonds9

About 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid

2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid (PubChem CID 141449226) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid
PubChem CID141449226
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3cc(CC(C(=O)O)C(=O)c4ccccc4)ccc3c2)cc1
InChIInChI=1S/C28H24N2O4/c29-27(30)21-9-6-18(7-10-21)17-34-24-13-12-22-14-19(8-11-23(22)16-24)15-25(28(32)33)26(31)20-4-2-1-3-5-20/h1-14,16,25H,15,17H2,(H3,29,30)(H,32,33)
InChIKeyBOLDCMUVXDAQSR-UHFFFAOYSA-N
XLogP4.83
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride
CID 90643757
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794887
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid (CID 141449226) is 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(COc2ccc3cc(CC(C(=O)O)C(=O)c4ccccc4)ccc3c2)cc1.
What is the InChIKey of 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid?
The InChIKey is BOLDCMUVXDAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c29-27(30)21-9-6-18(7-10-21)17-34-24-13-12-22-14-19(8-11-23(22)16-24)15-25(28(32)33)26(31)20-4-2-1-3-5-20/h1-14,16,25H,15,17H2,(H3,29,30)(H,32,33).
What are the key properties of 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid?
2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]methyl]-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 141449226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).