ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate

C23H27NO5 — CID 19024073

IUPACethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
SMILESCCOC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)Nc1ccccc1)O2
InChIInChI=1S/C23H27NO5/c1-6-27-22(26)28-19-14(2)15(3)20-18(16(19)4)12-13-23(5,29-20)21(25)24-17-10-8-7-9-11-17/h7-11H,6,12-13H2,1-5H3,(H,24,25)
InChIKeyNKLIXJIIAXGIKG-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.87
Rot. Bonds4

About ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate

ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate (PubChem CID 19024073) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate.

Molecular Properties

Compound Nameethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
PubChem CID19024073
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
SMILESCCOC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)Nc1ccccc1)O2
InChIInChI=1S/C23H27NO5/c1-6-27-22(26)28-19-14(2)15(3)20-18(16(19)4)12-13-23(5,29-20)21(25)24-17-10-8-7-9-11-17/h7-11H,6,12-13H2,1-5H3,(H,24,25)
InChIKeyNKLIXJIIAXGIKG-UHFFFAOYSA-N
XLogP4.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate?
The IUPAC name of ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate (CID 19024073) is ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate.
What is the SMILES notation for ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate?
The canonical SMILES for ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate is CCOC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)Nc1ccccc1)O2.
What is the InChIKey of ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate?
The InChIKey is NKLIXJIIAXGIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-6-27-22(26)28-19-14(2)15(3)20-18(16(19)4)12-13-23(5,29-20)21(25)24-17-10-8-7-9-11-17/h7-11H,6,12-13H2,1-5H3,(H,24,25).
What are the key properties of ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate?
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate has a molecular weight of 397.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate is sourced from PubChem (CID 19024073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).