[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate

C23H23ClO4 — CID 59067764

IUPAC[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(-c3ccc(Cl)cc3)cc2C)C(=O)CCC1
InChIInChI=1S/C23H23ClO4/c1-4-27-23(26)28-21-7-5-6-20(25)22(21)19-13-14(2)18(12-15(19)3)16-8-10-17(24)11-9-16/h8-13H,4-7H2,1-3H3
InChIKeyFZKWPBNBQAELQD-UHFFFAOYSA-N
MW398.89 g/mol
LogP6.26
Rot. Bonds4

About [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate

[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate (PubChem CID 59067764) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate
PubChem CID59067764
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(-c3ccc(Cl)cc3)cc2C)C(=O)CCC1
InChIInChI=1S/C23H23ClO4/c1-4-27-23(26)28-21-7-5-6-20(25)22(21)19-13-14(2)18(12-15(19)3)16-8-10-17(24)11-9-16/h8-13H,4-7H2,1-3H3
InChIKeyFZKWPBNBQAELQD-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
CID 21304650
2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 67373989
ethyl (2-methylcyclohexen-1-yl) carbonate
CID 12592129
[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate
CID 59400619
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
ethyl (1-oxo-2,3-dihydroinden-5-yl) carbonate
CID 90023726
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 46186802
ethyl 6-chloro-1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
CID 162204632
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
4-(4-chlorophenyl)-2,5-dimethylaniline
CID 23381822
[3-(2,5-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 70956410
ethyl 1-(4-chlorophenyl)-4-oxo-1,3-diazaspiro[4.5]decane-3-carboxylate
CID 123841281

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate?
The IUPAC name of [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate (CID 59067764) is [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate?
The canonical SMILES for [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)c(-c3ccc(Cl)cc3)cc2C)C(=O)CCC1.
What is the InChIKey of [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate?
The InChIKey is FZKWPBNBQAELQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO4/c1-4-27-23(26)28-21-7-5-6-20(25)22(21)19-13-14(2)18(12-15(19)3)16-8-10-17(24)11-9-16/h8-13H,4-7H2,1-3H3.
What are the key properties of [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate?
[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate has a molecular weight of 398.89 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate is sourced from PubChem (CID 59067764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).