1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene

C31H44F4O3 — CID 143908726

IUPAC1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(C2CCC(OCC)CC2)c(F)c1F.C=CC
InChIInChI=1S/C28H38F4O3.C3H6/c1-7-34-22-12-10-21(11-13-22)23-14-15-24(28(32)27(23)31)35-16-17(2)8-9-18(3)19(4)25(29)26(30)20(5)33-6;1-3-2/h14-15,17-18,21-22H,4-5,7-13,16H2,1-3,6H3;3H,1H2,2H3/b26-25-;
InChIKeyCTLGQHWTIHJFRQ-OQKDUQJOSA-N
MW540.68 g/mol
LogP9.52
Rot. Bonds13

About 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene

1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene (PubChem CID 143908726) has the molecular formula C31H44F4O3 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene.

Molecular Properties

Compound Name1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene
PubChem CID143908726
Molecular FormulaC31H44F4O3
Molecular Weight540.68 g/mol
Exact Mass540.32
IUPAC Name1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(C2CCC(OCC)CC2)c(F)c1F.C=CC
InChIInChI=1S/C28H38F4O3.C3H6/c1-7-34-22-12-10-21(11-13-22)23-14-15-24(28(32)27(23)31)35-16-17(2)8-9-18(3)19(4)25(29)26(30)20(5)33-6;1-3-2/h14-15,17-18,21-22H,4-5,7-13,16H2,1-3,6H3;3H,1H2,2H3/b26-25-;
InChIKeyCTLGQHWTIHJFRQ-OQKDUQJOSA-N
XLogP9.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene 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

4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol
CID 143875320
2,3-difluoro-4-[(7E)-7-fluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]phenol
CID 143875077
1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene
CID 143875352
1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
CID 143908847
2,3-difluoro-1-methoxy-4-[4-(2-methylpropoxy)cyclohexyl]benzene
CID 90128781
(2S)-3-(4-cyclohexyl-2,3-difluorophenoxy)-2-methylpropan-1-ol
CID 167199971
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430040
1-[4-[(E)-but-2-enoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 118302717
but-1-ene;(3Z,11Z)-3,4,11,12-tetrafluoro-13-methoxy-6,9-dimethyl-5,10-dimethylidenetetradeca-1,3,11,13-tetraen-2-ol
CID 143875080
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylheptyl)cyclohexyl]benzene
CID 121336050
but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol
CID 143909069

Frequently Asked Questions

What is the IUPAC name of 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene?
The IUPAC name of 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene (CID 143908726) is 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene.
What is the SMILES notation for 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene?
The canonical SMILES for 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene is C=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)COc1ccc(C2CCC(OCC)CC2)c(F)c1F.C=CC.
What is the InChIKey of 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene?
The InChIKey is CTLGQHWTIHJFRQ-OQKDUQJOSA-N. The full InChI is InChI=1S/C28H38F4O3.C3H6/c1-7-34-22-12-10-21(11-13-22)23-14-15-24(28(32)27(23)31)35-16-17(2)8-9-18(3)19(4)25(29)26(30)20(5)33-6;1-3-2/h14-15,17-18,21-22H,4-5,7-13,16H2,1-3,6H3;3H,1H2,2H3/b26-25-;.
What are the key properties of 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene?
1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene has a molecular weight of 540.68 g/mol, XLogP of 9.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7Z)-7,8-difluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene;prop-1-ene is sourced from PubChem (CID 143908726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).