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

C28H23ClN2O3 — CID 135937317

IUPAC4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3OC(c3ccc(O)cc3)C2CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClN2O3/c29-20-9-11-21(12-10-20)30-17-24-27(18-5-13-22(32)14-6-18)31-25-3-1-2-4-26(25)34-28(24)19-7-15-23(33)16-8-19/h1-16,24,28,30,32-33H,17H2
InChIKeyHNURTXHTVWDKCH-UHFFFAOYSA-N
MW470.96 g/mol
LogP6.73
Rot. Bonds5

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

4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol (PubChem CID 135937317) has the molecular formula C28H23ClN2O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol.

Molecular Properties

Compound Name4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol
PubChem CID135937317
Molecular FormulaC28H23ClN2O3
Molecular Weight470.96 g/mol
Exact Mass470.14
IUPAC Name4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3OC(c3ccc(O)cc3)C2CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClN2O3/c29-20-9-11-21(12-10-20)30-17-24-27(18-5-13-22(32)14-6-18)31-25-3-1-2-4-26(25)34-28(24)19-7-15-23(33)16-8-19/h1-16,24,28,30,32-33H,17H2
InChIKeyHNURTXHTVWDKCH-UHFFFAOYSA-N
XLogP6.73
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol?
The IUPAC name of 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol (CID 135937317) is 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol.
What is the SMILES notation for 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol?
The canonical SMILES for 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol is Oc1ccc(C2=Nc3ccccc3OC(c3ccc(O)cc3)C2CNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol?
The InChIKey is HNURTXHTVWDKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O3/c29-20-9-11-21(12-10-20)30-17-24-27(18-5-13-22(32)14-6-18)31-25-3-1-2-4-26(25)34-28(24)19-7-15-23(33)16-8-19/h1-16,24,28,30,32-33H,17H2.
What are the key properties of 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol?
4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol has a molecular weight of 470.96 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol is sourced from PubChem (CID 135937317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).