[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate

C23H17ClO4 — CID 3509711

IUPAC[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cccc(C=CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17ClO4/c1-27-22-8-3-2-7-20(22)23(26)28-19-6-4-5-16(15-19)9-14-21(25)17-10-12-18(24)13-11-17/h2-15H,1H3
InChIKeyVMBNGQNEPJYDJR-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.46
Rot. Bonds6

About [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate

[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate (PubChem CID 3509711) has the molecular formula C23H17ClO4 and a molecular weight of 392.84 g/mol. Its IUPAC name is [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
PubChem CID3509711
Molecular FormulaC23H17ClO4
Molecular Weight392.84 g/mol
Exact Mass392.08
IUPAC Name[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cccc(C=CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17ClO4/c1-27-22-8-3-2-7-20(22)23(26)28-19-6-4-5-16(15-19)9-14-21(25)17-10-12-18(24)13-11-17/h2-15H,1H3
InChIKeyVMBNGQNEPJYDJR-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate (CID 3509711) is [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1cccc(C=CC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
The InChIKey is VMBNGQNEPJYDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO4/c1-27-22-8-3-2-7-20(22)23(26)28-19-6-4-5-16(15-19)9-14-21(25)17-10-12-18(24)13-11-17/h2-15H,1H3.
What are the key properties of [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate has a molecular weight of 392.84 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 3509711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).