2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

C25H27NO4 — CID 45167416

IUPAC2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCC(O)(COc1ccccc1)c1ccc2c(c1)CN(C/C=C/c1ccco1)CCO2
InChIInChI=1S/C25H27NO4/c1-25(27,19-30-23-7-3-2-4-8-23)21-11-12-24-20(17-21)18-26(14-16-29-24)13-5-9-22-10-6-15-28-22/h2-12,15,17,27H,13-14,16,18-19H2,1H3/b9-5+
InChIKeyBLEFYBRNCYLFRR-WEVVVXLNSA-N
MW405.49 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (PubChem CID 45167416) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.

Molecular Properties

Compound Name2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
PubChem CID45167416
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCC(O)(COc1ccccc1)c1ccc2c(c1)CN(C/C=C/c1ccco1)CCO2
InChIInChI=1S/C25H27NO4/c1-25(27,19-30-23-7-3-2-4-8-23)21-11-12-24-20(17-21)18-26(14-16-29-24)13-5-9-22-10-6-15-28-22/h2-12,15,17,27H,13-14,16,18-19H2,1H3/b9-5+
InChIKeyBLEFYBRNCYLFRR-WEVVVXLNSA-N
XLogP4.47
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The IUPAC name of 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (CID 45167416) is 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.
What is the SMILES notation for 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The canonical SMILES for 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is CC(O)(COc1ccccc1)c1ccc2c(c1)CN(C/C=C/c1ccco1)CCO2.
What is the InChIKey of 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The InChIKey is BLEFYBRNCYLFRR-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(27,19-30-23-7-3-2-4-8-23)21-11-12-24-20(17-21)18-26(14-16-29-24)13-5-9-22-10-6-15-28-22/h2-12,15,17,27H,13-14,16,18-19H2,1H3/b9-5+.
What are the key properties of 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol has a molecular weight of 405.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is sourced from PubChem (CID 45167416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).