[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

C35H32O4 — CID 165413354

IUPAC[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccccc2)OC(=O)Cc2ccc3c(c2)C(=O)c2ccccc2CO3)c1
InChIInChI=1S/C35H32O4/c1-24-18-25(2)20-27(19-24)13-16-30(15-12-26-8-4-3-5-9-26)39-34(36)22-28-14-17-33-32(21-28)35(37)31-11-7-6-10-29(31)23-38-33/h3-12,14-15,17-21,30H,13,16,22-23H2,1-2H3/b15-12+/t30-/m0/s1
InChIKeyGZZSRYGFUDBXIX-RNTOTWSWSA-N
MW516.64 g/mol
LogP7.23
Rot. Bonds8

About [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (PubChem CID 165413354) has the molecular formula C35H32O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.

Molecular Properties

Compound Name[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
PubChem CID165413354
Molecular FormulaC35H32O4
Molecular Weight516.64 g/mol
Exact Mass516.23
IUPAC Name[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccccc2)OC(=O)Cc2ccc3c(c2)C(=O)c2ccccc2CO3)c1
InChIInChI=1S/C35H32O4/c1-24-18-25(2)20-27(19-24)13-16-30(15-12-26-8-4-3-5-9-26)39-34(36)22-28-14-17-33-32(21-28)35(37)31-11-7-6-10-29(31)23-38-33/h3-12,14-15,17-21,30H,13,16,22-23H2,1-2H3/b15-12+/t30-/m0/s1
InChIKeyGZZSRYGFUDBXIX-RNTOTWSWSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (CID 165413354) is [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.
What is the SMILES notation for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The canonical SMILES for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is Cc1cc(C)cc(CC[C@H](/C=C/c2ccccc2)OC(=O)Cc2ccc3c(c2)C(=O)c2ccccc2CO3)c1.
What is the InChIKey of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The InChIKey is GZZSRYGFUDBXIX-RNTOTWSWSA-N. The full InChI is InChI=1S/C35H32O4/c1-24-18-25(2)20-27(19-24)13-16-30(15-12-26-8-4-3-5-9-26)39-34(36)22-28-14-17-33-32(21-28)35(37)31-11-7-6-10-29(31)23-38-33/h3-12,14-15,17-21,30H,13,16,22-23H2,1-2H3/b15-12+/t30-/m0/s1.
What are the key properties of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate has a molecular weight of 516.64 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is sourced from PubChem (CID 165413354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).