2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol

C39H55ClF2N2O4 — CID 156855863

IUPAC2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol
SMILESC=Cc1ccc(OCCC)c(F)c1-c1c(Cl)c(F)cc(Oc2ccccc2)c1CC.CN.CNC1CCC(C)CC1.OC1CCCCO1
InChIInChI=1S/C25H23ClF2O2.C8H17N.C5H10O2.CH5N/c1-4-14-29-20-13-12-16(5-2)22(25(20)28)23-18(6-3)21(15-19(27)24(23)26)30-17-10-8-7-9-11-17;1-7-3-5-8(9-2)6-4-7;6-5-3-1-2-4-7-5;1-2/h5,7-13,15H,2,4,6,14H2,1,3H3;7-9H,3-6H2,1-2H3;5-6H,1-4H2;2H2,1H3
InChIKeyGIDQSWUDVRWWOJ-UHFFFAOYSA-N
MW689.33 g/mol
LogP9.94
Rot. Bonds9

About 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol

2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol (PubChem CID 156855863) has the molecular formula C39H55ClF2N2O4 and a molecular weight of 689.33 g/mol. Its IUPAC name is 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol.

Molecular Properties

Compound Name2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol
PubChem CID156855863
Molecular FormulaC39H55ClF2N2O4
Molecular Weight689.33 g/mol
Exact Mass688.38
IUPAC Name2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol
SMILESC=Cc1ccc(OCCC)c(F)c1-c1c(Cl)c(F)cc(Oc2ccccc2)c1CC.CN.CNC1CCC(C)CC1.OC1CCCCO1
InChIInChI=1S/C25H23ClF2O2.C8H17N.C5H10O2.CH5N/c1-4-14-29-20-13-12-16(5-2)22(25(20)28)23-18(6-3)21(15-19(27)24(23)26)30-17-10-8-7-9-11-17;1-7-3-5-8(9-2)6-4-7;6-5-3-1-2-4-7-5;1-2/h5,7-13,15H,2,4,6,14H2,1,3H3;7-9H,3-6H2,1-2H3;5-6H,1-4H2;2H2,1H3
InChIKeyGIDQSWUDVRWWOJ-UHFFFAOYSA-N
XLogP9.94
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.33
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol?
The IUPAC name of 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol (CID 156855863) is 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol.
What is the SMILES notation for 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol?
The canonical SMILES for 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol is C=Cc1ccc(OCCC)c(F)c1-c1c(Cl)c(F)cc(Oc2ccccc2)c1CC.CN.CNC1CCC(C)CC1.OC1CCCCO1.
What is the InChIKey of 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol?
The InChIKey is GIDQSWUDVRWWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2O2.C8H17N.C5H10O2.CH5N/c1-4-14-29-20-13-12-16(5-2)22(25(20)28)23-18(6-3)21(15-19(27)24(23)26)30-17-10-8-7-9-11-17;1-7-3-5-8(9-2)6-4-7;6-5-3-1-2-4-7-5;1-2/h5,7-13,15H,2,4,6,14H2,1,3H3;7-9H,3-6H2,1-2H3;5-6H,1-4H2;2H2,1H3.
What are the key properties of 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol?
2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol has a molecular weight of 689.33 g/mol, XLogP of 9.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol is sourced from PubChem (CID 156855863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).