[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate

C24H20O5 — CID 3501822

IUPAC[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20O5/c1-27-21-9-6-10-22(28-2)23(21)24(26)29-19-14-11-17(12-15-19)13-16-20(25)18-7-4-3-5-8-18/h3-16H,1-2H3
InChIKeyNWAAFDRCQRXMFO-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.82
Rot. Bonds7

About [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate

[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate (PubChem CID 3501822) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
PubChem CID3501822
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20O5/c1-27-21-9-6-10-22(28-2)23(21)24(26)29-19-14-11-17(12-15-19)13-16-20(25)18-7-4-3-5-8-18/h3-16H,1-2H3
InChIKeyNWAAFDRCQRXMFO-UHFFFAOYSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.82
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-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125391
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate (CID 3501822) is [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccc(C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
The InChIKey is NWAAFDRCQRXMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-27-21-9-6-10-22(28-2)23(21)24(26)29-19-14-11-17(12-15-19)13-16-20(25)18-7-4-3-5-8-18/h3-16H,1-2H3.
What are the key properties of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate?
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate has a molecular weight of 388.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 3501822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).