4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one

C28H31NO4 — CID 52946332

IUPAC4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1
InChIInChI=1S/C28H31NO4/c1-32-24-11-9-22(10-12-24)27(30)8-5-16-29-17-15-23-18-25(13-14-26(23)28(31)19-29)33-20-21-6-3-2-4-7-21/h2-4,6-7,9-14,18,28,31H,5,8,15-17,19-20H2,1H3
InChIKeyOYLYZHZQJGNNIP-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.83
Rot. Bonds9

About 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one

4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one (PubChem CID 52946332) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one
PubChem CID52946332
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1
InChIInChI=1S/C28H31NO4/c1-32-24-11-9-22(10-12-24)27(30)8-5-16-29-17-15-23-18-25(13-14-26(23)28(31)19-29)33-20-21-6-3-2-4-7-21/h2-4,6-7,9-14,18,28,31H,5,8,15-17,19-20H2,1H3
InChIKeyOYLYZHZQJGNNIP-UHFFFAOYSA-N
XLogP4.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one (CID 52946332) is 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one is COc1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1.
What is the InChIKey of 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is OYLYZHZQJGNNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-32-24-11-9-22(10-12-24)27(30)8-5-16-29-17-15-23-18-25(13-14-26(23)28(31)19-29)33-20-21-6-3-2-4-7-21/h2-4,6-7,9-14,18,28,31H,5,8,15-17,19-20H2,1H3.
What are the key properties of 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one?
4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 445.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 52946332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).