4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol

C22H19NO3 — CID 135937280

IUPAC4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
SMILESCOc1cccc(C2CC(c3ccc(O)cc3)=Nc3ccccc3O2)c1
InChIInChI=1S/C22H19NO3/c1-25-18-6-4-5-16(13-18)22-14-20(15-9-11-17(24)12-10-15)23-19-7-2-3-8-21(19)26-22/h2-13,22,24H,14H2,1H3
InChIKeySINYYMFJTVHNFV-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.05
Rot. Bonds3

About 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol

4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol (PubChem CID 135937280) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
PubChem CID135937280
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
SMILESCOc1cccc(C2CC(c3ccc(O)cc3)=Nc3ccccc3O2)c1
InChIInChI=1S/C22H19NO3/c1-25-18-6-4-5-16(13-18)22-14-20(15-9-11-17(24)12-10-15)23-19-7-2-3-8-21(19)26-22/h2-13,22,24H,14H2,1H3
InChIKeySINYYMFJTVHNFV-UHFFFAOYSA-N
XLogP5.05
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-2H-1,4-benzoxazine
CID 1481803
2-Ethyl-3-(4-hydroxy-phenyl)-2H-benzo[1,4]oxazin-7-ol
CID 135511852
2-[N-(4-ethoxyphenyl)ethanimidoyl]phenol
CID 827773
3-(4-methoxyphenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489664
3-(4-Hydroxy-phenyl)-2-methyl-2H-benzo[1,4]oxazin-7-ol
CID 136053633
3-(4-Hydroxy-phenyl)-2-propyl-2H-benzo[1,4]oxazin-7-ol
CID 136053636
6,6a-Dihydro-5H-benzo[a]phenoxazine-3,9-diol
CID 136053640
4-methoxy-2-(4-phenyl-3H-1,5-benzodiazepin-2-yl)phenol
CID 921265
2,3-Diphenyl-2H-1,4-benzoxazin-2-ol
CID 607198
2-(4-Methoxyphenyl)-4-(4-methoxyphenyl)imino-1-benzopyran-6-ol
CID 1191868
11-Phenyldibenzo[b,f][1,4]oxazepine
CID 623077
4-methoxy-2-[(E)-{[2-phenoxy-5-(trifluoromethyl)phenyl]imino}methyl]phenol
CID 1248272

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The IUPAC name of 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol (CID 135937280) is 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol is COc1cccc(C2CC(c3ccc(O)cc3)=Nc3ccccc3O2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The InChIKey is SINYYMFJTVHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-25-18-6-4-5-16(13-18)22-14-20(15-9-11-17(24)12-10-15)23-19-7-2-3-8-21(19)26-22/h2-13,22,24H,14H2,1H3.
What are the key properties of 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol has a molecular weight of 345.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol is sourced from PubChem (CID 135937280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).