[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate

C26H24O7 — CID 6124750

IUPAC[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)c1
InChIInChI=1S/C26H24O7/c1-29-21-11-14-23(30-2)18(15-21)7-12-22(27)17-5-9-20(10-6-17)33-26(28)19-8-13-24(31-3)25(16-19)32-4/h5-16H,1-4H3/b12-7+
InChIKeyMPUJDYZUTHIVAP-KPKJPENVSA-N
MW448.47 g/mol
LogP4.84
Rot. Bonds9

About [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate

[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6124750) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6124750
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)c1
InChIInChI=1S/C26H24O7/c1-29-21-11-14-23(30-2)18(15-21)7-12-22(27)17-5-9-20(10-6-17)33-26(28)19-8-13-24(31-3)25(16-19)32-4/h5-16H,1-4H3/b12-7+
InChIKeyMPUJDYZUTHIVAP-KPKJPENVSA-N
XLogP4.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-methylbenzoate
CID 3526800
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3526790
3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate (CID 6124750) is [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(OC)c(/C=C/C(=O)c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)c1.
What is the InChIKey of [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is MPUJDYZUTHIVAP-KPKJPENVSA-N. The full InChI is InChI=1S/C26H24O7/c1-29-21-11-14-23(30-2)18(15-21)7-12-22(27)17-5-9-20(10-6-17)33-26(28)19-8-13-24(31-3)25(16-19)32-4/h5-16H,1-4H3/b12-7+.
What are the key properties of [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate?
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 448.47 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6124750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).