[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate

C34H28F4O8 — CID 59742494

IUPAC[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/c2ccc(/C=C/c3cc(OC)c(OC(C)=O)c(OC)c3)c3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC(C)=O
InChIInChI=1S/C34H28F4O8/c1-17(39)45-33-23(41-3)13-19(14-24(33)42-4)7-9-21-11-12-22(28-27(21)29(35)31(37)32(38)30(28)36)10-8-20-15-25(43-5)34(46-18(2)40)26(16-20)44-6/h7-16H,1-6H3/b9-7+,10-8+
InChIKeyDDKRTLVWMHULAG-FIFLTTCUSA-N
MW640.58 g/mol
LogP7.62
Rot. Bonds10

About [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 59742494) has the molecular formula C34H28F4O8 and a molecular weight of 640.58 g/mol. Its IUPAC name is [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
PubChem CID59742494
Molecular FormulaC34H28F4O8
Molecular Weight640.58 g/mol
Exact Mass640.17
IUPAC Name[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/c2ccc(/C=C/c3cc(OC)c(OC(C)=O)c(OC)c3)c3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC(C)=O
InChIInChI=1S/C34H28F4O8/c1-17(39)45-33-23(41-3)13-19(14-24(33)42-4)7-9-21-11-12-22(28-27(21)29(35)31(37)32(38)30(28)36)10-8-20-15-25(43-5)34(46-18(2)40)26(16-20)44-6/h7-16H,1-6H3/b9-7+,10-8+
InChIKeyDDKRTLVWMHULAG-FIFLTTCUSA-N
XLogP7.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate 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

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
CID 169462842
[2,6-dimethoxy-4-[(E)-3-(2-methoxyphenoxy)prop-1-enyl]phenyl] acetate
CID 13436223
5-[(E)-2-(4-fluoro-2-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460433
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate (CID 59742494) is [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C/c2ccc(/C=C/c3cc(OC)c(OC(C)=O)c(OC)c3)c3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is DDKRTLVWMHULAG-FIFLTTCUSA-N. The full InChI is InChI=1S/C34H28F4O8/c1-17(39)45-33-23(41-3)13-19(14-24(33)42-4)7-9-21-11-12-22(28-27(21)29(35)31(37)32(38)30(28)36)10-8-20-15-25(43-5)34(46-18(2)40)26(16-20)44-6/h7-16H,1-6H3/b9-7+,10-8+.
What are the key properties of [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate?
[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 640.58 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 59742494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).