methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate

C27H30O8 — CID 177249950

IUPACmethyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
SMILESC=CCOc1ccc(/C=C/C(=O)OC(CC(=O)OC)c2ccc(OC)c(OC)c2)cc1OCC=C
InChIInChI=1S/C27H30O8/c1-6-14-33-22-11-8-19(16-25(22)34-15-7-2)9-13-26(28)35-23(18-27(29)32-5)20-10-12-21(30-3)24(17-20)31-4/h6-13,16-17,23H,1-2,14-15,18H2,3-5H3/b13-9+
InChIKeyLDGMQVXHWHDVEV-UKTHLTGXSA-N
MW482.53 g/mol
LogP4.69
Rot. Bonds14

About methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 177249950) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID177249950
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Namemethyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
SMILESC=CCOc1ccc(/C=C/C(=O)OC(CC(=O)OC)c2ccc(OC)c(OC)c2)cc1OCC=C
InChIInChI=1S/C27H30O8/c1-6-14-33-22-11-8-19(16-25(22)34-15-7-2)9-13-26(28)35-23(18-27(29)32-5)20-10-12-21(30-3)24(17-20)31-4/h6-13,16-17,23H,1-2,14-15,18H2,3-5H3/b13-9+
InChIKeyLDGMQVXHWHDVEV-UKTHLTGXSA-N
XLogP4.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680867
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680868
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate
CID 177249040
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952369
(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid
CID 175481033
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
CID 10973744
(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate (CID 177249950) is methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate is C=CCOc1ccc(/C=C/C(=O)OC(CC(=O)OC)c2ccc(OC)c(OC)c2)cc1OCC=C.
What is the InChIKey of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is LDGMQVXHWHDVEV-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H30O8/c1-6-14-33-22-11-8-19(16-25(22)34-15-7-2)9-13-26(28)35-23(18-27(29)32-5)20-10-12-21(30-3)24(17-20)31-4/h6-13,16-17,23H,1-2,14-15,18H2,3-5H3/b13-9+.
What are the key properties of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 482.53 g/mol, XLogP of 4.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 177249950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).