benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane

C35H42Cl2F2O5 — CID 161042515

IUPACbenzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane
SMILESClCCl.O=C(OCc1ccccc1)C1CCC(/C=C/C(F)F)CC1.O=C/C=C/C1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H20F2O2.C17H20O3.CH2Cl2/c18-16(19)11-8-13-6-9-15(10-7-13)17(20)21-12-14-4-2-1-3-5-14;18-12-4-7-14-8-10-16(11-9-14)17(19)20-13-15-5-2-1-3-6-15;2-1-3/h1-5,8,11,13,15-16H,6-7,9-10,12H2;1-7,12,14,16H,8-11,13H2;1H2/b11-8+;7-4+;
InChIKeyUBBIGCXTICOUGI-QMNUOOTDSA-N
MW651.62 g/mol
LogP9.07
Rot. Bonds10

About benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane

benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane (PubChem CID 161042515) has the molecular formula C35H42Cl2F2O5 and a molecular weight of 651.62 g/mol. Its IUPAC name is benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane.

Molecular Properties

Compound Namebenzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane
PubChem CID161042515
Molecular FormulaC35H42Cl2F2O5
Molecular Weight651.62 g/mol
Exact Mass650.24
IUPAC Namebenzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane
SMILESClCCl.O=C(OCc1ccccc1)C1CCC(/C=C/C(F)F)CC1.O=C/C=C/C1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H20F2O2.C17H20O3.CH2Cl2/c18-16(19)11-8-13-6-9-15(10-7-13)17(20)21-12-14-4-2-1-3-5-14;18-12-4-7-14-8-10-16(11-9-14)17(19)20-13-15-5-2-1-3-6-15;2-1-3/h1-5,8,11,13,15-16H,6-7,9-10,12H2;1-7,12,14,16H,8-11,13H2;1H2/b11-8+;7-4+;
InChIKeyUBBIGCXTICOUGI-QMNUOOTDSA-N
XLogP9.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
CID 157283088
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
benzyl 4-(piperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 66773233
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 1,2-diazaspiro[3.5]nonane-7-carboxylate
CID 175911999
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane?
The IUPAC name of benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane (CID 161042515) is benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane.
What is the SMILES notation for benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane?
The canonical SMILES for benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane is ClCCl.O=C(OCc1ccccc1)C1CCC(/C=C/C(F)F)CC1.O=C/C=C/C1CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane?
The InChIKey is UBBIGCXTICOUGI-QMNUOOTDSA-N. The full InChI is InChI=1S/C17H20F2O2.C17H20O3.CH2Cl2/c18-16(19)11-8-13-6-9-15(10-7-13)17(20)21-12-14-4-2-1-3-5-14;18-12-4-7-14-8-10-16(11-9-14)17(19)20-13-15-5-2-1-3-6-15;2-1-3/h1-5,8,11,13,15-16H,6-7,9-10,12H2;1-7,12,14,16H,8-11,13H2;1H2/b11-8+;7-4+;.
What are the key properties of benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane?
benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane has a molecular weight of 651.62 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane is sourced from PubChem (CID 161042515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).