(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C25H22O5 — CID 19184968

IUPAC(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)cc1OC
InChIInChI=1S/C25H22O5/c1-17-15-20(25(27)19-7-5-4-6-8-19)11-13-21(17)30-24(26)14-10-18-9-12-22(28-2)23(16-18)29-3/h4-16H,1-3H3/b14-10+
InChIKeyDQTIBFFVXUKEOS-GXDHUFHOSA-N
MW402.45 g/mol
LogP4.86
Rot. Bonds7

About (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 19184968) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID19184968
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)cc1OC
InChIInChI=1S/C25H22O5/c1-17-15-20(25(27)19-7-5-4-6-8-19)11-13-21(17)30-24(26)14-10-18-9-12-22(28-2)23(16-18)29-3/h4-16H,1-3H3/b14-10+
InChIKeyDQTIBFFVXUKEOS-GXDHUFHOSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19181764
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3307502
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6254782
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 19184968) is (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)cc1OC.
What is the InChIKey of (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is DQTIBFFVXUKEOS-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H22O5/c1-17-15-20(25(27)19-7-5-4-6-8-19)11-13-21(17)30-24(26)14-10-18-9-12-22(28-2)23(16-18)29-3/h4-16H,1-3H3/b14-10+.
What are the key properties of (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19184968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).