phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate

C28H23NO5 — CID 1300379

IUPACphenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate
SMILESO=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C28H23NO5/c30-26(29-25-15-7-10-21-9-4-5-14-24(21)25)16-17-27(31)33-19-20-8-6-11-22(18-20)28(32)34-23-12-2-1-3-13-23/h1-15,18H,16-17,19H2,(H,29,30)
InChIKeyDSPFSXGNWQIDHU-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.52
Rot. Bonds8

About phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate

phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate (PubChem CID 1300379) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namephenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate
PubChem CID1300379
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Namephenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate
SMILESO=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C28H23NO5/c30-26(29-25-15-7-10-21-9-4-5-14-24(21)25)16-17-27(31)33-19-20-8-6-11-22(18-20)28(32)34-23-12-2-1-3-13-23/h1-15,18H,16-17,19H2,(H,29,30)
InChIKeyDSPFSXGNWQIDHU-UHFFFAOYSA-N
XLogP5.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate?
The IUPAC name of phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate (CID 1300379) is phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate.
What is the SMILES notation for phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate?
The canonical SMILES for phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate is O=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12.
What is the InChIKey of phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate?
The InChIKey is DSPFSXGNWQIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c30-26(29-25-15-7-10-21-9-4-5-14-24(21)25)16-17-27(31)33-19-20-8-6-11-22(18-20)28(32)34-23-12-2-1-3-13-23/h1-15,18H,16-17,19H2,(H,29,30).
What are the key properties of phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate?
phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate has a molecular weight of 453.49 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]oxymethyl]benzoate is sourced from PubChem (CID 1300379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).