prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate

C30H30O7 — CID 71654357

IUPACprop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H30O7/c1-4-18-35-30(32)28(20-24-12-16-26(33-2)27(19-24)34-3)37-29(31)17-13-22-10-14-25(15-11-22)36-21-23-8-6-5-7-9-23/h4-17,19,28H,1,18,20-21H2,2-3H3/b17-13+
InChIKeyQWMCEWKMBRWRRX-GHRIWEEISA-N
MW502.56 g/mol
LogP5.18
Rot. Bonds13

About prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate

prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate (PubChem CID 71654357) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
PubChem CID71654357
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Nameprop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H30O7/c1-4-18-35-30(32)28(20-24-12-16-26(33-2)27(19-24)34-3)37-29(31)17-13-22-10-14-25(15-11-22)36-21-23-8-6-5-7-9-23/h4-17,19,28H,1,18,20-21H2,2-3H3/b17-13+
InChIKeyQWMCEWKMBRWRRX-GHRIWEEISA-N
XLogP5.18
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 71654195
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
[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
CID 71698903
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
CID 71652193
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate?
The IUPAC name of prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate (CID 71654357) is prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate.
What is the SMILES notation for prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate?
The canonical SMILES for prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate is C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate?
The InChIKey is QWMCEWKMBRWRRX-GHRIWEEISA-N. The full InChI is InChI=1S/C30H30O7/c1-4-18-35-30(32)28(20-24-12-16-26(33-2)27(19-24)34-3)37-29(31)17-13-22-10-14-25(15-11-22)36-21-23-8-6-5-7-9-23/h4-17,19,28H,1,18,20-21H2,2-3H3/b17-13+.
What are the key properties of prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate?
prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate has a molecular weight of 502.56 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate is sourced from PubChem (CID 71654357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).