2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

C23H28O6 — CID 5468999

IUPAC2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C(=O)OCC(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H28O6/c1-15(2)14-29-23(24)18(17-8-10-20(26-4)22(13-17)28-6)11-16-7-9-19(25-3)21(12-16)27-5/h7-13,15H,14H2,1-6H3/b18-11-
InChIKeyKMAUYUJXBGTMIJ-WQRHYEAKSA-N
MW400.47 g/mol
LogP4.46
Rot. Bonds9

About 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 5468999) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID5468999
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C(=O)OCC(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H28O6/c1-15(2)14-29-23(24)18(17-8-10-20(26-4)22(13-17)28-6)11-16-7-9-19(25-3)21(12-16)27-5/h7-13,15H,14H2,1-6H3/b18-11-
InChIKeyKMAUYUJXBGTMIJ-WQRHYEAKSA-N
XLogP4.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (CID 5468999) is 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C(=O)OCC(C)C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KMAUYUJXBGTMIJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H28O6/c1-15(2)14-29-23(24)18(17-8-10-20(26-4)22(13-17)28-6)11-16-7-9-19(25-3)21(12-16)27-5/h7-13,15H,14H2,1-6H3/b18-11-.
What are the key properties of 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 400.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).