1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene

C22H25O3P — CID 118218008

IUPAC1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene
SMILESC=C(CCCc1ccccc1)OP(=O)(C#Cc1ccc(C)cc1)OCC
InChIInChI=1S/C22H25O3P/c1-4-24-26(23,18-17-22-15-13-19(2)14-16-22)25-20(3)9-8-12-21-10-6-5-7-11-21/h5-7,10-11,13-16H,3-4,8-9,12H2,1-2H3
InChIKeyOKSQOVULQIHAEN-UHFFFAOYSA-N
MW368.41 g/mol
LogP6.09
Rot. Bonds8

About 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene

1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene (PubChem CID 118218008) has the molecular formula C22H25O3P and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene
PubChem CID118218008
Molecular FormulaC22H25O3P
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene
SMILESC=C(CCCc1ccccc1)OP(=O)(C#Cc1ccc(C)cc1)OCC
InChIInChI=1S/C22H25O3P/c1-4-24-26(23,18-17-22-15-13-19(2)14-16-22)25-20(3)9-8-12-21-10-6-5-7-11-21/h5-7,10-11,13-16H,3-4,8-9,12H2,1-2H3
InChIKeyOKSQOVULQIHAEN-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene
CID 118218011
diphenyl 5-phenylpent-1-en-2-yl phosphate
CID 142711639
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
[ethoxy(oct-1-en-2-yloxy)phosphoryl]methylbenzene
CID 134932705
1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
CID 102337418
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877
1-(4-methoxypent-4-enyl)-4-methylbenzene
CID 159520064
2-dibutoxyphosphorylethynylbenzene
CID 10541814
2-diethoxyphosphorylethylbenzene
CID 3448525
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene?
The IUPAC name of 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene (CID 118218008) is 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene?
The canonical SMILES for 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene is C=C(CCCc1ccccc1)OP(=O)(C#Cc1ccc(C)cc1)OCC.
What is the InChIKey of 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene?
The InChIKey is OKSQOVULQIHAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O3P/c1-4-24-26(23,18-17-22-15-13-19(2)14-16-22)25-20(3)9-8-12-21-10-6-5-7-11-21/h5-7,10-11,13-16H,3-4,8-9,12H2,1-2H3.
What are the key properties of 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene?
1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene has a molecular weight of 368.41 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene is sourced from PubChem (CID 118218008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).