ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate

C36H42O10 — CID 123526731

IUPACethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate
SMILESCCOC(=O)CC=C(C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1
InChIInChI=1S/C36H42O10/c1-4-42-34(39)20-15-27(28(37)16-11-25-13-18-30(32(23-25)40-2)45-35-9-5-7-21-43-35)29(38)17-12-26-14-19-31(33(24-26)41-3)46-36-10-6-8-22-44-36/h11-19,23-24,35-36H,4-10,20-22H2,1-3H3/b16-11+,17-12+,27-15?
InChIKeyGZIUFKZQEKKLEQ-JJNNBMBKSA-N
MW634.72 g/mol
LogP6.26
Rot. Bonds15

About ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate

ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate (PubChem CID 123526731) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate.

Molecular Properties

Compound Nameethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate
PubChem CID123526731
Molecular FormulaC36H42O10
Molecular Weight634.72 g/mol
Exact Mass634.28
IUPAC Nameethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate
SMILESCCOC(=O)CC=C(C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1
InChIInChI=1S/C36H42O10/c1-4-42-34(39)20-15-27(28(37)16-11-25-13-18-30(32(23-25)40-2)45-35-9-5-7-21-43-35)29(38)17-12-26-14-19-31(33(24-26)41-3)46-36-10-6-8-22-44-36/h11-19,23-24,35-36H,4-10,20-22H2,1-3H3/b16-11+,17-12+,27-15?
InChIKeyGZIUFKZQEKKLEQ-JJNNBMBKSA-N
XLogP6.26
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate with MolForge

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Related Compounds

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 163263406
3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-N,N-dimethylprop-2-enamide
CID 68712752
(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 56925805
2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane
CID 46182882
3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54211473
ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
CID 70460623
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
1-[3-methoxy-4-(oxan-2-yloxy)phenyl]ethane-1,2-diol
CID 13252940
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate?
The IUPAC name of ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate (CID 123526731) is ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate.
What is the SMILES notation for ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate?
The canonical SMILES for ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate is CCOC(=O)CC=C(C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1.
What is the InChIKey of ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate?
The InChIKey is GZIUFKZQEKKLEQ-JJNNBMBKSA-N. The full InChI is InChI=1S/C36H42O10/c1-4-42-34(39)20-15-27(28(37)16-11-25-13-18-30(32(23-25)40-2)45-35-9-5-7-21-43-35)29(38)17-12-26-14-19-31(33(24-26)41-3)46-36-10-6-8-22-44-36/h11-19,23-24,35-36H,4-10,20-22H2,1-3H3/b16-11+,17-12+,27-15?.
What are the key properties of ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate?
ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate has a molecular weight of 634.72 g/mol, XLogP of 6.26, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate is sourced from PubChem (CID 123526731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).