naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate

C39H27NO8 — CID 53468965

IUPACnaphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=NC(Cc3ccc(OC(=O)Oc4cccc5ccccc45)cc3)(C(=O)Oc3cccc4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C39H27NO8/c1-44-29-22-18-28(19-23-29)35-40-39(37(42)48-35,36(41)46-33-14-6-10-26-8-2-4-12-31(26)33)24-25-16-20-30(21-17-25)45-38(43)47-34-15-7-11-27-9-3-5-13-32(27)34/h2-23H,24H2,1H3
InChIKeyOIKCKJOLCOFPRK-UHFFFAOYSA-N
MW637.64 g/mol
LogP7.47
Rot. Bonds8

About naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate

naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate (PubChem CID 53468965) has the molecular formula C39H27NO8 and a molecular weight of 637.64 g/mol. Its IUPAC name is naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate
PubChem CID53468965
Molecular FormulaC39H27NO8
Molecular Weight637.64 g/mol
Exact Mass637.17
IUPAC Namenaphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=NC(Cc3ccc(OC(=O)Oc4cccc5ccccc45)cc3)(C(=O)Oc3cccc4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C39H27NO8/c1-44-29-22-18-28(19-23-29)35-40-39(37(42)48-35,36(41)46-33-14-6-10-26-8-2-4-12-31(26)33)24-25-16-20-30(21-17-25)45-38(43)47-34-15-7-11-27-9-3-5-13-32(27)34/h2-23H,24H2,1H3
InChIKeyOIKCKJOLCOFPRK-UHFFFAOYSA-N
XLogP7.47
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 102473354
phenyl (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 101263641
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
chrysen-1-yl (4-methylphenyl) carbonate
CID 175198162
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
CID 53474427
(4R)-4-(2-fluoroprop-2-enyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazol-5-one
CID 135015518
methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate
CID 102198824
phenyl (3R)-5-(4-methoxyphenyl)-3-methyl-2-oxofuran-3-carboxylate
CID 101389682
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
naphthalen-1-yl 6-methoxyquinoline-2-carboxylate
CID 24585728
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate?
The IUPAC name of naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate (CID 53468965) is naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate.
What is the SMILES notation for naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate?
The canonical SMILES for naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate is COc1ccc(C2=NC(Cc3ccc(OC(=O)Oc4cccc5ccccc45)cc3)(C(=O)Oc3cccc4ccccc34)C(=O)O2)cc1.
What is the InChIKey of naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate?
The InChIKey is OIKCKJOLCOFPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NO8/c1-44-29-22-18-28(19-23-29)35-40-39(37(42)48-35,36(41)46-33-14-6-10-26-8-2-4-12-31(26)33)24-25-16-20-30(21-17-25)45-38(43)47-34-15-7-11-27-9-3-5-13-32(27)34/h2-23H,24H2,1H3.
What are the key properties of naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate?
naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate has a molecular weight of 637.64 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 53468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).