4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one

C28H34N2O5 — CID 3831565

IUPAC4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
SMILESCCCCC#Cc1cncc(C(=O)N2CCOC(COc3ccc(CCC(C)=O)cc3OC)C2)c1
InChIInChI=1S/C28H34N2O5/c1-4-5-6-7-8-23-15-24(18-29-17-23)28(32)30-13-14-34-25(19-30)20-35-26-12-11-22(10-9-21(2)31)16-27(26)33-3/h11-12,15-18,25H,4-6,9-10,13-14,19-20H2,1-3H3
InChIKeyVPNBBJRKYPCEJO-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.07
Rot. Bonds10

About 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one

4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one (PubChem CID 3831565) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
PubChem CID3831565
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
SMILESCCCCC#Cc1cncc(C(=O)N2CCOC(COc3ccc(CCC(C)=O)cc3OC)C2)c1
InChIInChI=1S/C28H34N2O5/c1-4-5-6-7-8-23-15-24(18-29-17-23)28(32)30-13-14-34-25(19-30)20-35-26-12-11-22(10-9-21(2)31)16-27(26)33-3/h11-12,15-18,25H,4-6,9-10,13-14,19-20H2,1-3H3
InChIKeyVPNBBJRKYPCEJO-UHFFFAOYSA-N
XLogP4.07
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
The IUPAC name of 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one (CID 3831565) is 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one.
What is the SMILES notation for 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
The canonical SMILES for 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one is CCCCC#Cc1cncc(C(=O)N2CCOC(COc3ccc(CCC(C)=O)cc3OC)C2)c1.
What is the InChIKey of 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
The InChIKey is VPNBBJRKYPCEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-5-6-7-8-23-15-24(18-29-17-23)28(32)30-13-14-34-25(19-30)20-35-26-12-11-22(10-9-21(2)31)16-27(26)33-3/h11-12,15-18,25H,4-6,9-10,13-14,19-20H2,1-3H3.
What are the key properties of 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one has a molecular weight of 478.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one is sourced from PubChem (CID 3831565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).