[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate

C24H19ClO5 — CID 4659684

IUPAC[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClO5/c1-28-21-4-3-5-22(29-2)23(21)24(27)30-19-13-6-16(7-14-19)8-15-20(26)17-9-11-18(25)12-10-17/h3-15H,1-2H3
InChIKeyRKJLFULHOWQVLT-UHFFFAOYSA-N
MW422.86 g/mol
LogP5.47
Rot. Bonds7

About [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate (PubChem CID 4659684) has the molecular formula C24H19ClO5 and a molecular weight of 422.86 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
PubChem CID4659684
Molecular FormulaC24H19ClO5
Molecular Weight422.86 g/mol
Exact Mass422.09
IUPAC Name[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClO5/c1-28-21-4-3-5-22(29-2)23(21)24(27)30-19-13-6-16(7-14-19)8-15-20(26)17-9-11-18(25)12-10-17/h3-15H,1-2H3
InChIKeyRKJLFULHOWQVLT-UHFFFAOYSA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 55.47
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-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate (CID 4659684) is [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate?
The InChIKey is RKJLFULHOWQVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO5/c1-28-21-4-3-5-22(29-2)23(21)24(27)30-19-13-6-16(7-14-19)8-15-20(26)17-9-11-18(25)12-10-17/h3-15H,1-2H3.
What are the key properties of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate?
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate has a molecular weight of 422.86 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 4659684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).