1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione

C32H32O6 — CID 91286351

IUPAC1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)C(CC=Cc2ccccc2)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H32O6/c1-35-29-19-15-24(21-31(29)37-3)13-17-27(33)26(12-8-11-23-9-6-5-7-10-23)28(34)18-14-25-16-20-30(36-2)32(22-25)38-4/h5-11,13-22,26H,12H2,1-4H3
InChIKeyXBIGFOPLOQFCKU-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.31
Rot. Bonds13

About 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione

1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione (PubChem CID 91286351) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione
PubChem CID91286351
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)C(CC=Cc2ccccc2)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H32O6/c1-35-29-19-15-24(21-31(29)37-3)13-17-27(33)26(12-8-11-23-9-6-5-7-10-23)28(34)18-14-25-16-20-30(36-2)32(22-25)38-4/h5-11,13-22,26H,12H2,1-4H3
InChIKeyXBIGFOPLOQFCKU-UHFFFAOYSA-N
XLogP6.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione (CID 91286351) is 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione is COc1ccc(C=CC(=O)C(CC=Cc2ccccc2)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione?
The InChIKey is XBIGFOPLOQFCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O6/c1-35-29-19-15-24(21-31(29)37-3)13-17-27(33)26(12-8-11-23-9-6-5-7-10-23)28(34)18-14-25-16-20-30(36-2)32(22-25)38-4/h5-11,13-22,26H,12H2,1-4H3.
What are the key properties of 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione?
1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione has a molecular weight of 512.60 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 91286351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).