(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate

C30H32O4 — CID 87397724

IUPAC(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate
SMILESCc1cc(C2CCCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H32O4/c1-20(2)26-25(22-13-7-4-8-14-22)19-21(3)27(33-29(31)23-15-9-5-10-16-23)28(26)34-30(32)24-17-11-6-12-18-24/h5-6,9-12,15-20,22H,4,7-8,13-14H2,1-3H3
InChIKeyAHSQIPPWSGDWCH-UHFFFAOYSA-N
MW456.58 g/mol
LogP7.60
Rot. Bonds6

About (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate

(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate (PubChem CID 87397724) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate
PubChem CID87397724
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate
SMILESCc1cc(C2CCCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H32O4/c1-20(2)26-25(22-13-7-4-8-14-22)19-21(3)27(33-29(31)23-15-9-5-10-16-23)28(26)34-30(32)24-17-11-6-12-18-24/h5-6,9-12,15-20,22H,4,7-8,13-14H2,1-3H3
InChIKeyAHSQIPPWSGDWCH-UHFFFAOYSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate (CID 87397724) is (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate is Cc1cc(C2CCCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate?
The InChIKey is AHSQIPPWSGDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-20(2)26-25(22-13-7-4-8-14-22)19-21(3)27(33-29(31)23-15-9-5-10-16-23)28(26)34-30(32)24-17-11-6-12-18-24/h5-6,9-12,15-20,22H,4,7-8,13-14H2,1-3H3.
What are the key properties of (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate?
(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate has a molecular weight of 456.58 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 87397724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).