1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one

C27H30O4 — CID 162826227

IUPAC1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
SMILESCCCCCC=CC(=O)C(Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C27H30O4/c1-3-4-5-6-7-8-25(29)24(15-19-9-14-26(30)27(16-19)31-2)21-11-10-20-12-13-23(28)18-22(20)17-21/h7-14,16-18,24,28,30H,3-6,15H2,1-2H3
InChIKeyBLFRQMLUMMIKGD-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.29
Rot. Bonds10

About 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one

1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one (PubChem CID 162826227) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
PubChem CID162826227
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
SMILESCCCCCC=CC(=O)C(Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C27H30O4/c1-3-4-5-6-7-8-25(29)24(15-19-9-14-26(30)27(16-19)31-2)21-11-10-20-12-13-23(28)18-22(20)17-21/h7-14,16-18,24,28,30H,3-6,15H2,1-2H3
InChIKeyBLFRQMLUMMIKGD-UHFFFAOYSA-N
XLogP6.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one
CID 163102607
(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
CID 162898704
2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine
CID 162840173
2-(4-hydroxy-3-methoxyphenyl)icos-11-enamide
CID 57346587
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
N-dodec-1-enyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 57250205
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CID 11989921
(Z)-N-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide
CID 66562707
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712
[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate
CID 174958376
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10027004
4-[2-butoxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methoxyphenol
CID 90101577

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one (CID 162826227) is 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one is CCCCCC=CC(=O)C(Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?
The InChIKey is BLFRQMLUMMIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-3-4-5-6-7-8-25(29)24(15-19-9-14-26(30)27(16-19)31-2)21-11-10-20-12-13-23(28)18-22(20)17-21/h7-14,16-18,24,28,30H,3-6,15H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one?
1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one has a molecular weight of 418.53 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one is sourced from PubChem (CID 162826227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).