CID 70228642

C26H33O4P — CID 70228642

IUPAC—
SMILESCCCC(CC1CCCCC1)C(c1ccc(C(=O)O)c(-c2ccccc2C)c1)P(=O)=O
InChIInChI=1S/C26H33O4P/c1-3-9-20(16-19-11-5-4-6-12-19)25(31(29)30)21-14-15-23(26(27)28)24(17-21)22-13-8-7-10-18(22)2/h7-8,10,13-15,17,19-20,25H,3-6,9,11-12,16H2,1-2H3,(H,27,28)
InChIKeyGKALFJXPFQPUHO-UHFFFAOYSA-N
MW440.52 g/mol
LogP7.96
Rot. Bonds9

About CID 70228642

CID 70228642 (PubChem CID 70228642) has the molecular formula C26H33O4P and a molecular weight of 440.52 g/mol.

Molecular Properties

Compound NameCID 70228642
PubChem CID70228642
Molecular FormulaC26H33O4P
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name—
SMILESCCCC(CC1CCCCC1)C(c1ccc(C(=O)O)c(-c2ccccc2C)c1)P(=O)=O
InChIInChI=1S/C26H33O4P/c1-3-9-20(16-19-11-5-4-6-12-19)25(31(29)30)21-14-15-23(26(27)28)24(17-21)22-13-8-7-10-18(22)2/h7-8,10,13-15,17,19-20,25H,3-6,9,11-12,16H2,1-2H3,(H,27,28)
InChIKeyGKALFJXPFQPUHO-UHFFFAOYSA-N
XLogP7.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 70222866
lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014520
CID 70229467
CID 70229467
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633648
lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18361285
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 59948548
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
1-cyclohexylpentan-2-ylbenzene
CID 139744385
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862

Frequently Asked Questions

What is the IUPAC name of CID 70228642?
The IUPAC name of CID 70228642 (CID 70228642) is not available.
What is the SMILES notation for CID 70228642?
The canonical SMILES for CID 70228642 is CCCC(CC1CCCCC1)C(c1ccc(C(=O)O)c(-c2ccccc2C)c1)P(=O)=O.
What is the InChIKey of CID 70228642?
The InChIKey is GKALFJXPFQPUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33O4P/c1-3-9-20(16-19-11-5-4-6-12-19)25(31(29)30)21-14-15-23(26(27)28)24(17-21)22-13-8-7-10-18(22)2/h7-8,10,13-15,17,19-20,25H,3-6,9,11-12,16H2,1-2H3,(H,27,28).
What are the key properties of CID 70228642?
CID 70228642 has a molecular weight of 440.52 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70228642 is sourced from PubChem (CID 70228642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).