2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone

C39H41O5P — CID 87842199

IUPAC2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2cccc(P=O)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1.O=Cc1ccccc1C1(O)CCCCC1
InChIInChI=1S/C26H25O3P.C13H16O2/c1-14-10-16(3)22(17(4)11-14)25(27)20-8-7-9-21(30-29)24(20)26(28)23-18(5)12-15(2)13-19(23)6;14-10-11-6-2-3-7-12(11)13(15)8-4-1-5-9-13/h7-13H,1-6H3;2-3,6-7,10,15H,1,4-5,8-9H2
InChIKeyXWIUZFCLTFLASN-UHFFFAOYSA-N
MW620.73 g/mol
LogP8.57
Rot. Bonds7

About 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone

2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 87842199) has the molecular formula C39H41O5P and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
PubChem CID87842199
Molecular FormulaC39H41O5P
Molecular Weight620.73 g/mol
Exact Mass620.27
IUPAC Name2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2cccc(P=O)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1.O=Cc1ccccc1C1(O)CCCCC1
InChIInChI=1S/C26H25O3P.C13H16O2/c1-14-10-16(3)22(17(4)11-14)25(27)20-8-7-9-21(30-29)24(20)26(28)23-18(5)12-15(2)13-19(23)6;14-10-11-6-2-3-7-12(11)13(15)8-4-1-5-9-13/h7-13H,1-6H3;2-3,6-7,10,15H,1,4-5,8-9H2
InChIKeyXWIUZFCLTFLASN-UHFFFAOYSA-N
XLogP8.57
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone (CID 87842199) is 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)c2cccc(P=O)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1.O=Cc1ccccc1C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is XWIUZFCLTFLASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25O3P.C13H16O2/c1-14-10-16(3)22(17(4)11-14)25(27)20-8-7-9-21(30-29)24(20)26(28)23-18(5)12-15(2)13-19(23)6;14-10-11-6-2-3-7-12(11)13(15)8-4-1-5-9-13/h7-13H,1-6H3;2-3,6-7,10,15H,1,4-5,8-9H2.
What are the key properties of 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 620.73 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 87842199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).