1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate

C24H28O4 — CID 6423686

IUPAC1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
SMILESCC(C)c1ccc(OC(=O)c2ccccc2C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C24H28O4/c1-17(2)19-12-14-20(15-13-19)28-24(26)22-11-7-6-10-21(22)23(25)27-16-18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9,16H2,1-2H3
InChIKeyYMTSTRQVLRYEEO-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.77
Rot. Bonds6

About 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate

1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate (PubChem CID 6423686) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
PubChem CID6423686
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
SMILESCC(C)c1ccc(OC(=O)c2ccccc2C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C24H28O4/c1-17(2)19-12-14-20(15-13-19)28-24(26)22-11-7-6-10-21(22)23(25)27-16-18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9,16H2,1-2H3
InChIKeyYMTSTRQVLRYEEO-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
CID 6423683
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423717
cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene
CID 91250961
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
cyclohexylmethyl 2-fluoropyridine-3-carboxylate
CID 107271838
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate (CID 6423686) is 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate is CC(C)c1ccc(OC(=O)c2ccccc2C(=O)OCC2CCCCC2)cc1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The InChIKey is YMTSTRQVLRYEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-17(2)19-12-14-20(15-13-19)28-24(26)22-11-7-6-10-21(22)23(25)27-16-18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9,16H2,1-2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate has a molecular weight of 380.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).