5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one

C44H53NO6 — CID 162837075

About 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one

5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one (PubChem CID 162837075) has the molecular formula C44H53NO6 and a molecular weight of 691.91 g/mol. Its IUPAC name is 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one
• PubChem CID: 162837075
• Molecular Formula: C44H53NO6
• Molecular Weight: 691.91 g/mol
• Exact Mass: 691.39
• IUPAC Name: 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one
• SMILES: CCCNCC1=CC(CCCCc2ccccc2)C(CC(O)CC(=O)CCc2ccc(OC)c(OCc3ccc4cc(O)ccc4c3)c2)C=C1O
• InChI: InChI=1S/C44H53NO6/c1-3-21-45-29-38-24-34(12-8-7-11-31-9-5-4-6-10-31)37(27-42(38)49)26-41(48)28-40(47)18-14-32-15-20-43(50-2)44(23-32)51-30-33-13-16-36-25-39(46)19-17-35(36)22-33/h4-6,9-10,13,15-17,19-20,22-25,27,34,37,41,45-46,48-49H,3,7-8,11-12,14,18,21,26,28-30H2,1-2H3
• InChIKey: SYNGYVIPHRGSFR-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.91
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one?

The IUPAC name of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one (CID 162837075) is 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one.

What is the SMILES notation for 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one?

The canonical SMILES for 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one is CCCNCC1=CC(CCCCc2ccccc2)C(CC(O)CC(=O)CCc2ccc(OC)c(OCc3ccc4cc(O)ccc4c3)c2)C=C1O.

What is the InChIKey of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one?

The InChIKey is SYNGYVIPHRGSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53NO6/c1-3-21-45-29-38-24-34(12-8-7-11-31-9-5-4-6-10-31)37(27-42(38)49)26-41(48)28-40(47)18-14-32-15-20-43(50-2)44(23-32)51-30-33-13-16-36-25-39(46)19-17-35(36)22-33/h4-6,9-10,13,15-17,19-20,22-25,27,34,37,41,45-46,48-49H,3,7-8,11-12,14,18,21,26,28-30H2,1-2H3.

What are the key properties of 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one?

5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one has a molecular weight of 691.91 g/mol, XLogP of 8.80, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one is sourced from PubChem (CID 162837075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).