1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate

C16H19FO4 — CID 91727998

IUPAC1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C16H19FO4/c1-2-20-15(18)13-8-3-4-9-14(13)16(19)21-12-7-5-6-11(17)10-12/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKeyCBUVXQYXBSAYEI-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.10
Rot. Bonds4

About 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate

1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91727998) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
PubChem CID91727998
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C16H19FO4/c1-2-20-15(18)13-8-3-4-9-14(13)16(19)21-12-7-5-6-11(17)10-12/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKeyCBUVXQYXBSAYEI-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91738558
ethyl 2-(3-fluorophenyl)piperidine-3-carboxylate
CID 83855538
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 91722244
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
trans-ethyl (1S,2S)-2-[3-(3-fluorophenyl)propanoyl]cyclopropane-1-carboxylate
CID 10635327
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
CID 10539395
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate (CID 91727998) is 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate is CCOC(=O)C1CCCCC1C(=O)Oc1cccc(F)c1.
What is the InChIKey of 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is CBUVXQYXBSAYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-2-20-15(18)13-8-3-4-9-14(13)16(19)21-12-7-5-6-11(17)10-12/h5-7,10,13-14H,2-4,8-9H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 294.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91727998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).