[2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid

C22H25O3P — CID 68793577

IUPAC[2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid
SMILESCCc1ccc(C2=CCC(CC)(c3ccccc3P(=O)(O)O)C=C2)cc1
InChIInChI=1S/C22H25O3P/c1-3-17-9-11-18(12-10-17)19-13-15-22(4-2,16-14-19)20-7-5-6-8-21(20)26(23,24)25/h5-15H,3-4,16H2,1-2H3,(H2,23,24,25)
InChIKeyLUSHUYPDDUMFIC-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.74
Rot. Bonds5

About [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid

[2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid (PubChem CID 68793577) has the molecular formula C22H25O3P and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid
PubChem CID68793577
Molecular FormulaC22H25O3P
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid
SMILESCCc1ccc(C2=CCC(CC)(c3ccccc3P(=O)(O)O)C=C2)cc1
InChIInChI=1S/C22H25O3P/c1-3-17-9-11-18(12-10-17)19-13-15-22(4-2,16-14-19)20-7-5-6-8-21(20)26(23,24)25/h5-15H,3-4,16H2,1-2H3,(H2,23,24,25)
InChIKeyLUSHUYPDDUMFIC-UHFFFAOYSA-N
XLogP4.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763299
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-[2-[1-(difluoromethoxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-ethylbenzene
CID 174249952
(4-ethylphenyl)-phenylphosphinic acid
CID 141028153
(2,5-diethylphenyl)phosphonic acid
CID 22104808
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane
CID 162183767
ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143394539
bis(4-ethylphenyl)phosphinic acid
CID 23160701
2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene
CID 19420156
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67789808

Frequently Asked Questions

What is the IUPAC name of [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid?
The IUPAC name of [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid (CID 68793577) is [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid.
What is the SMILES notation for [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid?
The canonical SMILES for [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid is CCc1ccc(C2=CCC(CC)(c3ccccc3P(=O)(O)O)C=C2)cc1.
What is the InChIKey of [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid?
The InChIKey is LUSHUYPDDUMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O3P/c1-3-17-9-11-18(12-10-17)19-13-15-22(4-2,16-14-19)20-7-5-6-8-21(20)26(23,24)25/h5-15H,3-4,16H2,1-2H3,(H2,23,24,25).
What are the key properties of [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid?
[2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid has a molecular weight of 368.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-ethyl-4-(4-ethylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phosphonic acid is sourced from PubChem (CID 68793577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).