4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one

C23H26O3 — CID 161360444

IUPAC4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
SMILESCCCOc1ccc(C#Cc2ccc(C(C)CC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H26O3/c1-5-14-26-22-13-12-21(23(16-22)25-4)11-8-19-6-9-20(10-7-19)17(2)15-18(3)24/h6-7,9-10,12-13,16-17H,5,14-15H2,1-4H3
InChIKeyVPCHDBBRCBYWSX-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.97
Rot. Bonds7

About 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one

4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one (PubChem CID 161360444) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one.

Molecular Properties

Compound Name4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
PubChem CID161360444
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
SMILESCCCOc1ccc(C#Cc2ccc(C(C)CC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H26O3/c1-5-14-26-22-13-12-21(23(16-22)25-4)11-8-19-6-9-20(10-7-19)17(2)15-18(3)24/h6-7,9-10,12-13,16-17H,5,14-15H2,1-4H3
InChIKeyVPCHDBBRCBYWSX-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
CID 157497221
2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one
CID 161150482
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
2-methoxy-5-propoxybenzoic acid
CID 82265622
3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 4182201
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758
5-(4-cyano-3-methoxyphenoxy)pentanoic acid
CID 123565317
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945
2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde
CID 143982762

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
The IUPAC name of 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one (CID 161360444) is 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one.
What is the SMILES notation for 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
The canonical SMILES for 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one is CCCOc1ccc(C#Cc2ccc(C(C)CC(C)=O)cc2)c(OC)c1.
What is the InChIKey of 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
The InChIKey is VPCHDBBRCBYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-5-14-26-22-13-12-21(23(16-22)25-4)11-8-19-6-9-20(10-7-19)17(2)15-18(3)24/h6-7,9-10,12-13,16-17H,5,14-15H2,1-4H3.
What are the key properties of 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one is sourced from PubChem (CID 161360444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).