1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one

C18H15ClO2 — CID 53330416

IUPAC1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one
SMILESO=C(C#CCCOCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO2/c19-17-11-9-16(10-12-17)18(20)8-4-5-13-21-14-15-6-2-1-3-7-15/h1-3,6-7,9-12H,5,13-14H2
InChIKeyNYBDIOSRLMSKRL-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.13
Rot. Bonds5

About 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one

1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one (PubChem CID 53330416) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one
PubChem CID53330416
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one
SMILESO=C(C#CCCOCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO2/c19-17-11-9-16(10-12-17)18(20)8-4-5-13-21-14-15-6-2-1-3-7-15/h1-3,6-7,9-12H,5,13-14H2
InChIKeyNYBDIOSRLMSKRL-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
1-(4-chlorophenyl)-2-(2-phenylethoxy)ethanone
CID 43800825
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126049
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
but-3-ynoxymethylbenzene
CID 11008213
ethyl 8-phenylmethoxyoct-2-ynoate
CID 71423797
methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
CID 135066038
1-(3,4-dichlorophenyl)-2-phenylmethoxyethanone
CID 55031191
1-(2,5-dichlorophenyl)-2-phenylmethoxyethanone
CID 62030960
methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
CID 102349340
(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
CID 10594880
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 126714734

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one?
The IUPAC name of 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one (CID 53330416) is 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one is O=C(C#CCCOCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one?
The InChIKey is NYBDIOSRLMSKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2/c19-17-11-9-16(10-12-17)18(20)8-4-5-13-21-14-15-6-2-1-3-7-15/h1-3,6-7,9-12H,5,13-14H2.
What are the key properties of 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one?
1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one has a molecular weight of 298.77 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one is sourced from PubChem (CID 53330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).