2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane

C25H34F2O3 — CID 143889573

IUPAC2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane
SMILESC/C=C/c1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1.CCC
InChIInChI=1S/C22H26F2O3.C3H8/c1-3-4-15-5-7-16(8-6-15)17-9-10-18(26-13-17)14-27-20-12-11-19(25-2)21(23)22(20)24;1-3-2/h3-8,17-18H,9-14H2,1-2H3;3H2,1-2H3/b4-3+;
InChIKeyRNFQZJYIBXEOMO-BJILWQEISA-N
MW420.54 g/mol
LogP7.22
Rot. Bonds6

About 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane

2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane (PubChem CID 143889573) has the molecular formula C25H34F2O3 and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane
PubChem CID143889573
Molecular FormulaC25H34F2O3
Molecular Weight420.54 g/mol
Exact Mass420.25
IUPAC Name2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane
SMILESC/C=C/c1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1.CCC
InChIInChI=1S/C22H26F2O3.C3H8/c1-3-4-15-5-7-16(8-6-15)17-9-10-18(26-13-17)14-27-20-12-11-19(25-2)21(23)22(20)24;1-3-2/h3-8,17-18H,9-14H2,1-2H3;3H2,1-2H3/b4-3+;
InChIKeyRNFQZJYIBXEOMO-BJILWQEISA-N
XLogP7.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane
CID 143889490
2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
CID 143889664
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane
CID 143889286
2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
CID 143889633
5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535318
5-(4-methylphenyl)-2-propyloxane
CID 21247988
1-[(E)-prop-1-enyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59247481
5-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-2-(methoxymethyl)oxane
CID 126764958
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
1-[(E)-prop-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991361

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane?
The IUPAC name of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane (CID 143889573) is 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane.
What is the SMILES notation for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane?
The canonical SMILES for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane is C/C=C/c1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1.CCC.
What is the InChIKey of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane?
The InChIKey is RNFQZJYIBXEOMO-BJILWQEISA-N. The full InChI is InChI=1S/C22H26F2O3.C3H8/c1-3-4-15-5-7-16(8-6-15)17-9-10-18(26-13-17)14-27-20-12-11-19(25-2)21(23)22(20)24;1-3-2/h3-8,17-18H,9-14H2,1-2H3;3H2,1-2H3/b4-3+;.
What are the key properties of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane?
2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane has a molecular weight of 420.54 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane is sourced from PubChem (CID 143889573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).