(E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione

C24H27BrO5 — CID 102170386

IUPAC(E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione
SMILESCOCOc1cc(OC)c(Br)cc1C(=O)C(C)(C)C(=O)CC/C=C/c1ccccc1
InChIInChI=1S/C24H27BrO5/c1-24(2,22(26)13-9-8-12-17-10-6-5-7-11-17)23(27)18-14-19(25)21(29-4)15-20(18)30-16-28-3/h5-8,10-12,14-15H,9,13,16H2,1-4H3/b12-8+
InChIKeyHGCVAEXYVITZTO-XYOKQWHBSA-N
MW475.38 g/mol
LogP5.71
Rot. Bonds11

About (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione

(E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione (PubChem CID 102170386) has the molecular formula C24H27BrO5 and a molecular weight of 475.38 g/mol. Its IUPAC name is (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione
PubChem CID102170386
Molecular FormulaC24H27BrO5
Molecular Weight475.38 g/mol
Exact Mass474.10
IUPAC Name(E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione
SMILESCOCOc1cc(OC)c(Br)cc1C(=O)C(C)(C)C(=O)CC/C=C/c1ccccc1
InChIInChI=1S/C24H27BrO5/c1-24(2,22(26)13-9-8-12-17-10-6-5-7-11-17)23(27)18-14-19(25)21(29-4)15-20(18)30-16-28-3/h5-8,10-12,14-15H,9,13,16H2,1-4H3/b12-8+
InChIKeyHGCVAEXYVITZTO-XYOKQWHBSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione with MolForge

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Related Compounds

(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767
3-(methoxymethoxy)-5-methyl-4-[(E)-3-phenylprop-2-enyl]benzoic acid
CID 58146244
(E)-1-(2-methoxyphenyl)-6-phenylhex-5-en-1-one
CID 162420049
4-[3-methoxy-4-(methoxymethoxy)phenyl]but-3-en-1-ol
CID 54330886
(E)-5-phenylpent-4-enoic acid
CID 5370650
3,5-bis(methoxymethoxy)-4-[(Z)-3-phenylprop-2-enyl]benzaldehyde
CID 59560058
3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
CID 82801750
6-[3-(methoxymethoxy)phenyl]hex-5-enoic acid
CID 139922099
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
CID 7852923
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione?
The IUPAC name of (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione (CID 102170386) is (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione.
What is the SMILES notation for (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione?
The canonical SMILES for (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione is COCOc1cc(OC)c(Br)cc1C(=O)C(C)(C)C(=O)CC/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione?
The InChIKey is HGCVAEXYVITZTO-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H27BrO5/c1-24(2,22(26)13-9-8-12-17-10-6-5-7-11-17)23(27)18-14-19(25)21(29-4)15-20(18)30-16-28-3/h5-8,10-12,14-15H,9,13,16H2,1-4H3/b12-8+.
What are the key properties of (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione?
(E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione has a molecular weight of 475.38 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-bromo-4-methoxy-2-(methoxymethoxy)phenyl]-2,2-dimethyl-7-phenylhept-6-ene-1,3-dione is sourced from PubChem (CID 102170386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).