1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone

C29H35O4P — CID 71191558

IUPAC1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone
SMILESCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(OC)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H35O4P/c1-6-17-29(7-2,34-27-16-12-11-15-24(27)21(3)30)25-18-23(31-4)19-26(32-5)28(25)33-20-22-13-9-8-10-14-22/h8-16,18-19,34H,6-7,17,20H2,1-5H3
InChIKeyMMYKJORSEYJHPE-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.89
Rot. Bonds12

About 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone

1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone (PubChem CID 71191558) has the molecular formula C29H35O4P and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone
PubChem CID71191558
Molecular FormulaC29H35O4P
Molecular Weight478.57 g/mol
Exact Mass478.23
IUPAC Name1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone
SMILESCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(OC)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H35O4P/c1-6-17-29(7-2,34-27-16-12-11-15-24(27)21(3)30)25-18-23(31-4)19-26(32-5)28(25)33-20-22-13-9-8-10-14-22/h8-16,18-19,34H,6-7,17,20H2,1-5H3
InChIKeyMMYKJORSEYJHPE-UHFFFAOYSA-N
XLogP6.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
CID 71191510
2-(3,5-dimethoxy-2-phenylmethoxyphenyl)butan-2-yl-methylphosphane
CID 71039658
1-[2-[3-(5-methoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]-N-methylmethanimine
CID 71191593
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
CID 71191817
1-(1,4,6,8-tetramethoxy-5-phenylmethoxynaphthalen-2-yl)ethanone
CID 11596386
1-[2-[2-(2-methoxyphenyl)butan-2-ylphosphanyl]phenyl]ethanone
CID 71040189
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356451
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone (CID 71191558) is 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone is CCCC(CC)(Pc1ccccc1C(C)=O)c1cc(OC)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone?
The InChIKey is MMYKJORSEYJHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O4P/c1-6-17-29(7-2,34-27-16-12-11-15-24(27)21(3)30)25-18-23(31-4)19-26(32-5)28(25)33-20-22-13-9-8-10-14-22/h8-16,18-19,34H,6-7,17,20H2,1-5H3.
What are the key properties of 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone?
1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone has a molecular weight of 478.57 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone is sourced from PubChem (CID 71191558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).