[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate

C33H30O5 — CID 11799736

IUPAC[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate
SMILESCCCOc1ccc2cc(/C=C/c3ccc(OC(C)=O)cc3)ccc2c1/C=C/c1ccc(OC(C)=O)cc1
InChIInChI=1S/C33H30O5/c1-4-21-36-33-20-13-28-22-27(6-5-25-7-14-29(15-8-25)37-23(2)34)12-18-31(28)32(33)19-11-26-9-16-30(17-10-26)38-24(3)35/h5-20,22H,4,21H2,1-3H3/b6-5+,19-11+
InChIKeyLNJYUESUKMXSHW-TYJVLPEUSA-N
MW506.60 g/mol
LogP7.82
Rot. Bonds9

About [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate

[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate (PubChem CID 11799736) has the molecular formula C33H30O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate
PubChem CID11799736
Molecular FormulaC33H30O5
Molecular Weight506.60 g/mol
Exact Mass506.21
IUPAC Name[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate
SMILESCCCOc1ccc2cc(/C=C/c3ccc(OC(C)=O)cc3)ccc2c1/C=C/c1ccc(OC(C)=O)cc1
InChIInChI=1S/C33H30O5/c1-4-21-36-33-20-13-28-22-27(6-5-25-7-14-29(15-8-25)37-23(2)34)12-18-31(28)32(33)19-11-26-9-16-30(17-10-26)38-24(3)35/h5-20,22H,4,21H2,1-3H3/b6-5+,19-11+
InChIKeyLNJYUESUKMXSHW-TYJVLPEUSA-N
XLogP7.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate with MolForge

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Related Compounds

[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-methoxynaphthalen-2-yl]ethenyl]phenyl] acetate
CID 10576619
[4-[(Z)-2-[2-(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 5364272
(6-acetyloxy-5-methoxynaphthalen-2-yl) acetate
CID 19871375
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
CID 67809967
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate (CID 11799736) is [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate is CCCOc1ccc2cc(/C=C/c3ccc(OC(C)=O)cc3)ccc2c1/C=C/c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate?
The InChIKey is LNJYUESUKMXSHW-TYJVLPEUSA-N. The full InChI is InChI=1S/C33H30O5/c1-4-21-36-33-20-13-28-22-27(6-5-25-7-14-29(15-8-25)37-23(2)34)12-18-31(28)32(33)19-11-26-9-16-30(17-10-26)38-24(3)35/h5-20,22H,4,21H2,1-3H3/b6-5+,19-11+.
What are the key properties of [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate?
[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate has a molecular weight of 506.60 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 11799736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).