4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate

About 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate

4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate (PubChem CID 58261121) has the molecular formula C37H42O8 and a molecular weight of 614.74 g/mol. Its IUPAC name is 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name	4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
PubChem CID	58261121
Molecular Formula	C37H42O8
Molecular Weight	614.74 g/mol
Exact Mass	614.29
IUPAC Name	4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
SMILES	CCC1(COc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)cc3)cc2)COC1
InChI	InChI=1S/C37H42O8/c1-5-37(21-41-22-37)23-42-29-15-17-31(18-16-29)44-35(39)28-11-13-30(14-12-28)43-34(38)26-7-9-27(10-8-26)36(40)45-33-20-25(4)6-19-32(33)24(2)3/h7-18,24-25,32-33H,5-6,19-23H2,1-4H3
InChIKey	JEJGPRDGVCHMKB-UHFFFAOYSA-N
XLogP	7.55
TPSA	97.36 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate (CID 58261121) is 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate is CCC1(COc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)cc3)cc2)COC1.

What is the InChIKey of 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The InChIKey is JEJGPRDGVCHMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O8/c1-5-37(21-41-22-37)23-42-29-15-17-31(18-16-29)44-35(39)28-11-13-30(14-12-28)43-34(38)26-7-9-27(10-8-26)36(40)45-33-20-25(4)6-19-32(33)24(2)3/h7-18,24-25,32-33H,5-6,19-23H2,1-4H3.

What are the key properties of 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate has a molecular weight of 614.74 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 58261121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).