(1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione

C31H30O4 — CID 139311427

About (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 139311427) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione
• PubChem CID: 139311427
• Molecular Formula: C31H30O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.21
• IUPAC Name: (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione
• SMILES: C=C(/C=C\C=C/C)COc1ccc(OC)c(/C=C/C(=O)CC(=O)/C=C/c2ccc3c(c2)CC=C3)c1
• InChI: InChI=1S/C31H30O4/c1-4-5-6-8-23(2)22-35-30-17-18-31(34-3)27(20-30)14-16-29(33)21-28(32)15-12-24-11-13-25-9-7-10-26(25)19-24/h4-9,11-20H,2,10,21-22H2,1,3H3/b5-4-,8-6-,15-12+,16-14+
• InChIKey: RHHQRNICHGGEKN-VPKQWLFZSA-N
• XLogP: 6.59
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione?

The IUPAC name of (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione (CID 139311427) is (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione.

What is the SMILES notation for (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione?

The canonical SMILES for (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione is C=C(/C=C\C=C/C)COc1ccc(OC)c(/C=C/C(=O)CC(=O)/C=C/c2ccc3c(c2)CC=C3)c1.

What is the InChIKey of (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione?

The InChIKey is RHHQRNICHGGEKN-VPKQWLFZSA-N. The full InChI is InChI=1S/C31H30O4/c1-4-5-6-8-23(2)22-35-30-17-18-31(34-3)27(20-30)14-16-29(33)21-28(32)15-12-24-11-13-25-9-7-10-26(25)19-24/h4-9,11-20H,2,10,21-22H2,1,3H3/b5-4-,8-6-,15-12+,16-14+.

What are the key properties of (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione?

(1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 466.58 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,6E)-1-(3H-inden-5-yl)-7-[2-methoxy-5-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 139311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).