(E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one

C23H27ClO3 — CID 10762775

IUPAC(E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(OCCCC)c(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClO3/c1-3-5-15-26-20-12-14-23(27-16-6-4-2)21(17-20)22(25)13-9-18-7-10-19(24)11-8-18/h7-14,17H,3-6,15-16H2,1-2H3/b13-9+
InChIKeyDITWDHPDOZHXQC-UKTHLTGXSA-N
MW386.92 g/mol
LogP6.59
Rot. Bonds11

About (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one (PubChem CID 10762775) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one
PubChem CID10762775
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Name(E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(OCCCC)c(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClO3/c1-3-5-15-26-20-12-14-23(27-16-6-4-2)21(17-20)22(25)13-9-18-7-10-19(24)11-8-18/h7-14,17H,3-6,15-16H2,1-2H3/b13-9+
InChIKeyDITWDHPDOZHXQC-UKTHLTGXSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one (CID 10762775) is (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(OCCCC)c(C(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one?
The InChIKey is DITWDHPDOZHXQC-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H27ClO3/c1-3-5-15-26-20-12-14-23(27-16-6-4-2)21(17-20)22(25)13-9-18-7-10-19(24)11-8-18/h7-14,17H,3-6,15-16H2,1-2H3/b13-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one has a molecular weight of 386.92 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(2,5-dibutoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10762775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).