[3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate

C27H29ClO4 — CID 23381814

IUPAC[3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(-c3ccc(Cl)cc3)cc2C)C(=O)CC12CCCCC2
InChIInChI=1S/C27H29ClO4/c1-4-31-26(30)32-25-24(23(29)16-27(25)12-6-5-7-13-27)22-15-17(2)21(14-18(22)3)19-8-10-20(28)11-9-19/h8-11,14-15H,4-7,12-13,16H2,1-3H3
InChIKeyZFIHUGSPQGNGOW-UHFFFAOYSA-N
MW452.98 g/mol
LogP7.43
Rot. Bonds4

About [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 23381814) has the molecular formula C27H29ClO4 and a molecular weight of 452.98 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID23381814
Molecular FormulaC27H29ClO4
Molecular Weight452.98 g/mol
Exact Mass452.18
IUPAC Name[3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(-c3ccc(Cl)cc3)cc2C)C(=O)CC12CCCCC2
InChIInChI=1S/C27H29ClO4/c1-4-31-26(30)32-25-24(23(29)16-27(25)12-6-5-7-13-27)22-15-17(2)21(14-18(22)3)19-8-10-20(28)11-9-19/h8-11,14-15H,4-7,12-13,16H2,1-3H3
InChIKeyZFIHUGSPQGNGOW-UHFFFAOYSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 23381814) is [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)c(-c3ccc(Cl)cc3)cc2C)C(=O)CC12CCCCC2.
What is the InChIKey of [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is ZFIHUGSPQGNGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO4/c1-4-31-26(30)32-25-24(23(29)16-27(25)12-6-5-7-13-27)22-15-17(2)21(14-18(22)3)19-8-10-20(28)11-9-19/h8-11,14-15H,4-7,12-13,16H2,1-3H3.
What are the key properties of [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 452.98 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 23381814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).