4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol

C27H29NO4 — CID 74844676

IUPAC4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol
SMILESCOc1cc(C=CCN2CCOc3ccc(C(O)Cc4ccccc4)cc3C2)ccc1O
InChIInChI=1S/C27H29NO4/c1-31-27-17-21(9-11-24(27)29)8-5-13-28-14-15-32-26-12-10-22(18-23(26)19-28)25(30)16-20-6-3-2-4-7-20/h2-12,17-18,25,29-30H,13-16,19H2,1H3
InChIKeyPMRNBPXALOOLDD-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.58
Rot. Bonds7

About 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol

4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol (PubChem CID 74844676) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol
PubChem CID74844676
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol
SMILESCOc1cc(C=CCN2CCOc3ccc(C(O)Cc4ccccc4)cc3C2)ccc1O
InChIInChI=1S/C27H29NO4/c1-31-27-17-21(9-11-24(27)29)8-5-13-28-14-15-32-26-12-10-22(18-23(26)19-28)25(30)16-20-6-3-2-4-7-20/h2-12,17-18,25,29-30H,13-16,19H2,1H3
InChIKeyPMRNBPXALOOLDD-UHFFFAOYSA-N
XLogP4.58
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26342789
(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42436323
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
(1S)-1-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26341425
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 45193985
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45175792
1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 74807499
(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42169197

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol?
The IUPAC name of 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol (CID 74844676) is 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol?
The canonical SMILES for 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol is COc1cc(C=CCN2CCOc3ccc(C(O)Cc4ccccc4)cc3C2)ccc1O.
What is the InChIKey of 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol?
The InChIKey is PMRNBPXALOOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-31-27-17-21(9-11-24(27)29)8-5-13-28-14-15-32-26-12-10-22(18-23(26)19-28)25(30)16-20-6-3-2-4-7-20/h2-12,17-18,25,29-30H,13-16,19H2,1H3.
What are the key properties of 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol?
4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol has a molecular weight of 431.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol is sourced from PubChem (CID 74844676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).