5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid

C27H40ClO4P — CID 162170952

IUPAC5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid
SMILESCCCC(CCCOc1ccc(CCCCCP(=O)(O)O)cc1Cl)Cc1ccc(C)c(C)c1
InChIInChI=1S/C27H40ClO4P/c1-4-9-23(19-25-13-12-21(2)22(3)18-25)11-8-16-32-27-15-14-24(20-26(27)28)10-6-5-7-17-33(29,30)31/h12-15,18,20,23H,4-11,16-17,19H2,1-3H3,(H2,29,30,31)
InChIKeyZNTXHQVCBBHDMH-UHFFFAOYSA-N
MW495.04 g/mol
LogP7.67
Rot. Bonds15

About 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid

5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid (PubChem CID 162170952) has the molecular formula C27H40ClO4P and a molecular weight of 495.04 g/mol. Its IUPAC name is 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid
PubChem CID162170952
Molecular FormulaC27H40ClO4P
Molecular Weight495.04 g/mol
Exact Mass494.24
IUPAC Name5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid
SMILESCCCC(CCCOc1ccc(CCCCCP(=O)(O)O)cc1Cl)Cc1ccc(C)c(C)c1
InChIInChI=1S/C27H40ClO4P/c1-4-9-23(19-25-13-12-21(2)22(3)18-25)11-8-16-32-27-15-14-24(20-26(27)28)10-6-5-7-17-33(29,30)31/h12-15,18,20,23H,4-11,16-17,19H2,1-3H3,(H2,29,30,31)
InChIKeyZNTXHQVCBBHDMH-UHFFFAOYSA-N
XLogP7.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde
CID 125464811
[4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]-3,5-dimethylphenyl]methanol
CID 125467183
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
CID 155794540
1,2-dimethyl-4-octylbenzene
CID 14044616
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
CID 142267675
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
1-(3,4-dimethylphenyl)heptan-4-amine
CID 64503666
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid?
The IUPAC name of 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid (CID 162170952) is 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid.
What is the SMILES notation for 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid?
The canonical SMILES for 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid is CCCC(CCCOc1ccc(CCCCCP(=O)(O)O)cc1Cl)Cc1ccc(C)c(C)c1.
What is the InChIKey of 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid?
The InChIKey is ZNTXHQVCBBHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClO4P/c1-4-9-23(19-25-13-12-21(2)22(3)18-25)11-8-16-32-27-15-14-24(20-26(27)28)10-6-5-7-17-33(29,30)31/h12-15,18,20,23H,4-11,16-17,19H2,1-3H3,(H2,29,30,31).
What are the key properties of 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid?
5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid has a molecular weight of 495.04 g/mol, XLogP of 7.67, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid is sourced from PubChem (CID 162170952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).