[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate

C26H22O8 — CID 6125159

IUPAC[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc(OC)c1OC
InChIInChI=1S/C26H22O8/c1-29-23-12-16(13-24(30-2)25(23)31-3)4-10-20(27)17-5-8-19(9-6-17)34-26(28)18-7-11-21-22(14-18)33-15-32-21/h4-14H,15H2,1-3H3/b10-4+
InChIKeyZCKISGVUVMGFSE-ONNFQVAWSA-N
MW462.45 g/mol
LogP4.56
Rot. Bonds8

About [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6125159) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID6125159
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc(OC)c1OC
InChIInChI=1S/C26H22O8/c1-29-23-12-16(13-24(30-2)25(23)31-3)4-10-20(27)17-5-8-19(9-6-17)34-26(28)18-7-11-21-22(14-18)33-15-32-21/h4-14H,15H2,1-3H3/b10-4+
InChIKeyZCKISGVUVMGFSE-ONNFQVAWSA-N
XLogP4.56
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125464
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole
CID 145159918
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 6125159) is [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is ZCKISGVUVMGFSE-ONNFQVAWSA-N. The full InChI is InChI=1S/C26H22O8/c1-29-23-12-16(13-24(30-2)25(23)31-3)4-10-20(27)17-5-8-19(9-6-17)34-26(28)18-7-11-21-22(14-18)33-15-32-21/h4-14H,15H2,1-3H3/b10-4+.
What are the key properties of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6125159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).