(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate

C27H32Cl2F2N2O5 — CID 174469807

IUPAC(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESC=CCOc1cc(F)c(CO)c(Cl)c1.C=CCOc1cc(F)c(COC(=O)N2CCNC[C@H]2CC)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O3.C10H10ClFO2/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2;1-2-3-14-7-4-9(11)8(6-13)10(12)5-7/h3,8-9,12,20H,1,4-7,10-11H2,2H3;2,4-5,13H,1,3,6H2/t12-;/m1./s1
InChIKeyZGCUKMQGWQVIRZ-UTONKHPSSA-N
MW573.46 g/mol
LogP5.90
Rot. Bonds10

About (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate

(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 174469807) has the molecular formula C27H32Cl2F2N2O5 and a molecular weight of 573.46 g/mol. Its IUPAC name is (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID174469807
Molecular FormulaC27H32Cl2F2N2O5
Molecular Weight573.46 g/mol
Exact Mass572.17
IUPAC Name(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESC=CCOc1cc(F)c(CO)c(Cl)c1.C=CCOc1cc(F)c(COC(=O)N2CCNC[C@H]2CC)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O3.C10H10ClFO2/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2;1-2-3-14-7-4-9(11)8(6-13)10(12)5-7/h3,8-9,12,20H,1,4-7,10-11H2,2H3;2,4-5,13H,1,3,6H2/t12-;/m1./s1
InChIKeyZGCUKMQGWQVIRZ-UTONKHPSSA-N
XLogP5.90
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-Chloro-6-fluoro-4-prop-2-ynoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate
CID 10108832
[2-Chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate
CID 10177207
(2-Chloro-6-fluoro-4-propoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate
CID 10269793
(2-Chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate
CID 11245246
[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
CID 21021884
[2,6-Difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219904
benzyl (3R)-3-[2-(4-chloro-2-fluorophenoxy)ethyl]piperazine-1-carboxylate
CID 57743486
(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 66838312
(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 66838323
[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 66838325
(R)-2-Ethyl-piperazine-1,4-dicarboxylic acid 4-tert-butyl ester 1-(4-butoxy-2-chloro-6-fluoro-benzyl) ester
CID 69141033
(R)-2-Ethyl-piperazine-1,4-dicarboxylic acid 4-tert-butyl ester 1-(4-allyloxy-2-chloro-6-fluoro-benzyl)ester
CID 69141168

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 174469807) is (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate is C=CCOc1cc(F)c(CO)c(Cl)c1.C=CCOc1cc(F)c(COC(=O)N2CCNC[C@H]2CC)c(Cl)c1.
What is the InChIKey of (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is ZGCUKMQGWQVIRZ-UTONKHPSSA-N. The full InChI is InChI=1S/C17H22ClFN2O3.C10H10ClFO2/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2;1-2-3-14-7-4-9(11)8(6-13)10(12)5-7/h3,8-9,12,20H,1,4-7,10-11H2,2H3;2,4-5,13H,1,3,6H2/t12-;/m1./s1.
What are the key properties of (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 573.46 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 174469807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).