4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol

C29H25ClN2O3 — CID 135937319

IUPAC4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
SMILESCOc1ccc(NCC2C(c3ccc(O)cc3)=Nc3ccccc3OC2c2ccccc2Cl)cc1
InChIInChI=1S/C29H25ClN2O3/c1-34-22-16-12-20(13-17-22)31-18-24-28(19-10-14-21(33)15-11-19)32-26-8-4-5-9-27(26)35-29(24)23-6-2-3-7-25(23)30/h2-17,24,29,31,33H,18H2,1H3
InChIKeyQETHZSTWWVADOB-UHFFFAOYSA-N
MW484.98 g/mol
LogP7.04
Rot. Bonds6

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

4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol (PubChem CID 135937319) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
PubChem CID135937319
Molecular FormulaC29H25ClN2O3
Molecular Weight484.98 g/mol
Exact Mass484.16
IUPAC Name4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
SMILESCOc1ccc(NCC2C(c3ccc(O)cc3)=Nc3ccccc3OC2c2ccccc2Cl)cc1
InChIInChI=1S/C29H25ClN2O3/c1-34-22-16-12-20(13-17-22)31-18-24-28(19-10-14-21(33)15-11-19)32-26-8-4-5-9-27(26)35-29(24)23-6-2-3-7-25(23)30/h2-17,24,29,31,33H,18H2,1H3
InChIKeyQETHZSTWWVADOB-UHFFFAOYSA-N
XLogP7.04
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The IUPAC name of 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol (CID 135937319) is 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol.
What is the SMILES notation for 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The canonical SMILES for 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol is COc1ccc(NCC2C(c3ccc(O)cc3)=Nc3ccccc3OC2c2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The InChIKey is QETHZSTWWVADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-34-22-16-12-20(13-17-22)31-18-24-28(19-10-14-21(33)15-11-19)32-26-8-4-5-9-27(26)35-29(24)23-6-2-3-7-25(23)30/h2-17,24,29,31,33H,18H2,1H3.
What are the key properties of 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol has a molecular weight of 484.98 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol is sourced from PubChem (CID 135937319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).