2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate

C27H26N2O4 — CID 4067959

IUPAC2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(OCc3ccccc3)cc2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-19-24(26(30)32-17-16-20-8-4-2-5-9-20)25(29-27(31)28-19)22-12-14-23(15-13-22)33-18-21-10-6-3-7-11-21/h2-15,24-25H,1,16-18H2,(H2,28,29,31)
InChIKeyNFBZRFRKCJEPMK-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.54
Rot. Bonds8

About 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate

2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 4067959) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
PubChem CID4067959
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(OCc3ccccc3)cc2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-19-24(26(30)32-17-16-20-8-4-2-5-9-20)25(29-27(31)28-19)22-12-14-23(15-13-22)33-18-21-10-6-3-7-11-21/h2-15,24-25H,1,16-18H2,(H2,28,29,31)
InChIKeyNFBZRFRKCJEPMK-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 4564475
2-phenylethyl 4-(3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321046
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5083805
methyl (4S,5R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2404888
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one
CID 2427856
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921152
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate (CID 4067959) is 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(OCc3ccccc3)cc2)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is NFBZRFRKCJEPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-19-24(26(30)32-17-16-20-8-4-2-5-9-20)25(29-27(31)28-19)22-12-14-23(15-13-22)33-18-21-10-6-3-7-11-21/h2-15,24-25H,1,16-18H2,(H2,28,29,31).
What are the key properties of 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate?
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4067959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).