2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one

C27H26O3 — CID 151420468

IUPAC2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one
SMILESCOc1ccc(C(C)C(=O)C(C)c2ccc(OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C27H26O3/c1-17(19-13-15-25(29-3)23-11-7-5-9-21(19)23)27(28)18(2)20-14-16-26(30-4)24-12-8-6-10-22(20)24/h5-18H,1-4H3
InChIKeyPAKUXXLCZHOWSL-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.49
Rot. Bonds6

About 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one

2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one (PubChem CID 151420468) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one
PubChem CID151420468
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one
SMILESCOc1ccc(C(C)C(=O)C(C)c2ccc(OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C27H26O3/c1-17(19-13-15-25(29-3)23-11-7-5-9-21(19)23)27(28)18(2)20-14-16-26(30-4)24-12-8-6-10-22(20)24/h5-18H,1-4H3
InChIKeyPAKUXXLCZHOWSL-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-methoxynaphthalen-1-yl)ethanol
CID 82758527
methyl 2-amino-2-(4-methoxynaphthalen-1-yl)acetate
CID 79016866
(2R)-2-azaniumyl-2-(4-methoxynaphthalen-1-yl)acetate
CID 7128411
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
1-(1-bromo-2-methylpropyl)-4-methoxynaphthalene
CID 63439056
1-(4-methoxynaphthalen-1-yl)-2,2-dimethylpropan-1-ol
CID 61101734
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxynaphthalen-1-yl)ethyl]naphthalene
CID 2202790
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
ethyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945823
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
2-(4,6-dimethoxynaphthalen-1-yl)propanoic acid
CID 131855492
1-(4-methoxynaphthalen-1-yl)propane-1,2,3-triol
CID 170818647

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one?
The IUPAC name of 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one (CID 151420468) is 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one is COc1ccc(C(C)C(=O)C(C)c2ccc(OC)c3ccccc23)c2ccccc12.
What is the InChIKey of 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one?
The InChIKey is PAKUXXLCZHOWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-17(19-13-15-25(29-3)23-11-7-5-9-21(19)23)27(28)18(2)20-14-16-26(30-4)24-12-8-6-10-22(20)24/h5-18H,1-4H3.
What are the key properties of 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one?
2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one has a molecular weight of 398.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one is sourced from PubChem (CID 151420468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).