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

C24H22O5 — CID 6426010

IUPAC2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
SMILESCOc1ccc(OC(=O)c2ccccc2C(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H22O5/c1-16(2)17-8-10-19(11-9-17)28-23(25)21-6-4-5-7-22(21)24(26)29-20-14-12-18(27-3)13-15-20/h4-16H,1-3H3
InChIKeyFDLQIVXCBFJSRP-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.26
Rot. Bonds6

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

2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate (PubChem CID 6426010) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
PubChem CID6426010
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
SMILESCOc1ccc(OC(=O)c2ccccc2C(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H22O5/c1-16(2)17-8-10-19(11-9-17)28-23(25)21-6-4-5-7-22(21)24(26)29-20-14-12-18(27-3)13-15-20/h4-16H,1-3H3
InChIKeyFDLQIVXCBFJSRP-UHFFFAOYSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423717
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423686
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate (CID 6426010) is 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate is COc1ccc(OC(=O)c2ccccc2C(=O)Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
The InChIKey is FDLQIVXCBFJSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-16(2)17-8-10-19(11-9-17)28-23(25)21-6-4-5-7-22(21)24(26)29-20-14-12-18(27-3)13-15-20/h4-16H,1-3H3.
What are the key properties of 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate?
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate has a molecular weight of 390.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6426010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).