[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate

C28H26Cl2O5 — CID 118546573

IUPAC[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
SMILESCC#Cc1cc(Cl)c(C2=C(OC(=O)c3ccc(Cl)cc3)CC(C3CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C28H26Cl2O5/c1-3-4-17-13-22(30)26(24(14-17)33-2)27-23(31)15-20(18-9-11-34-12-10-18)16-25(27)35-28(32)19-5-7-21(29)8-6-19/h5-8,13-14,18,20H,9-12,15-16H2,1-2H3
InChIKeyBACFXOWGESXROP-UHFFFAOYSA-N
MW513.42 g/mol
LogP6.35
Rot. Bonds5

About [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate

[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate (PubChem CID 118546573) has the molecular formula C28H26Cl2O5 and a molecular weight of 513.42 g/mol. Its IUPAC name is [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
PubChem CID118546573
Molecular FormulaC28H26Cl2O5
Molecular Weight513.42 g/mol
Exact Mass512.12
IUPAC Name[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
SMILESCC#Cc1cc(Cl)c(C2=C(OC(=O)c3ccc(Cl)cc3)CC(C3CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C28H26Cl2O5/c1-3-4-17-13-22(30)26(24(14-17)33-2)27-23(31)15-20(18-9-11-34-12-10-18)16-25(27)35-28(32)19-5-7-21(29)8-6-19/h5-8,13-14,18,20H,9-12,15-16H2,1-2H3
InChIKeyBACFXOWGESXROP-UHFFFAOYSA-N
XLogP6.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239181
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
oxan-4-yl 4-chloro-3-methoxybenzoate
CID 75496715
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate
CID 155139277
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
CID 155592084
4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide
CID 155591927
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
CID 123955305
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
The IUPAC name of [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate (CID 118546573) is [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
The canonical SMILES for [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate is CC#Cc1cc(Cl)c(C2=C(OC(=O)c3ccc(Cl)cc3)CC(C3CCOCC3)CC2=O)c(OC)c1.
What is the InChIKey of [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
The InChIKey is BACFXOWGESXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2O5/c1-3-4-17-13-22(30)26(24(14-17)33-2)27-23(31)15-20(18-9-11-34-12-10-18)16-25(27)35-28(32)19-5-7-21(29)8-6-19/h5-8,13-14,18,20H,9-12,15-16H2,1-2H3.
What are the key properties of [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate?
[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate has a molecular weight of 513.42 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate is sourced from PubChem (CID 118546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).