1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one

C24H26O2 — CID 159161749

IUPAC1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccc2ccc(OC)cc2c1-c1ccccc1
InChIInChI=1S/C24H26O2/c1-3-4-6-11-21(25)16-20-13-12-18-14-15-22(26-2)17-23(18)24(20)19-9-7-5-8-10-19/h5,7-10,12-15,17H,3-4,6,11,16H2,1-2H3
InChIKeyKKOOTOMCSSHLJD-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.21
Rot. Bonds8

About 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one

1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one (PubChem CID 159161749) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one.

Molecular Properties

Compound Name1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one
PubChem CID159161749
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccc2ccc(OC)cc2c1-c1ccccc1
InChIInChI=1S/C24H26O2/c1-3-4-6-11-21(25)16-20-13-12-18-14-15-22(26-2)17-23(18)24(20)19-9-7-5-8-10-19/h5,7-10,12-15,17H,3-4,6,11,16H2,1-2H3
InChIKeyKKOOTOMCSSHLJD-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one?
The IUPAC name of 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one (CID 159161749) is 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one.
What is the SMILES notation for 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one?
The canonical SMILES for 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one is CCCCCC(=O)Cc1ccc2ccc(OC)cc2c1-c1ccccc1.
What is the InChIKey of 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one?
The InChIKey is KKOOTOMCSSHLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-3-4-6-11-21(25)16-20-13-12-18-14-15-22(26-2)17-23(18)24(20)19-9-7-5-8-10-19/h5,7-10,12-15,17H,3-4,6,11,16H2,1-2H3.
What are the key properties of 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one?
1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one has a molecular weight of 346.47 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-1-phenylnaphthalen-2-yl)heptan-2-one is sourced from PubChem (CID 159161749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).