3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride

C26H29ClO2 — CID 154110005

IUPAC3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
SMILESCCCCCCCCc1ccc(C(=O)C=Cc2ccc(C=CC(=O)Cl)cc2)cc1
InChIInChI=1S/C26H29ClO2/c1-2-3-4-5-6-7-8-21-13-17-24(18-14-21)25(28)19-15-22-9-11-23(12-10-22)16-20-26(27)29/h9-20H,2-8H2,1H3
InChIKeyXMNDPMUVQWGOCT-UHFFFAOYSA-N
MW408.97 g/mol
LogP7.26
Rot. Bonds12

About 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride

3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride (PubChem CID 154110005) has the molecular formula C26H29ClO2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
PubChem CID154110005
Molecular FormulaC26H29ClO2
Molecular Weight408.97 g/mol
Exact Mass408.19
IUPAC Name3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
SMILESCCCCCCCCc1ccc(C(=O)C=Cc2ccc(C=CC(=O)Cl)cc2)cc1
InChIInChI=1S/C26H29ClO2/c1-2-3-4-5-6-7-8-21-13-17-24(18-14-21)25(28)19-15-22-9-11-23(12-10-22)16-20-26(27)29/h9-20H,2-8H2,1H3
InChIKeyXMNDPMUVQWGOCT-UHFFFAOYSA-N
XLogP7.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride?
The IUPAC name of 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride (CID 154110005) is 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride?
The canonical SMILES for 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride is CCCCCCCCc1ccc(C(=O)C=Cc2ccc(C=CC(=O)Cl)cc2)cc1.
What is the InChIKey of 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride?
The InChIKey is XMNDPMUVQWGOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO2/c1-2-3-4-5-6-7-8-21-13-17-24(18-14-21)25(28)19-15-22-9-11-23(12-10-22)16-20-26(27)29/h9-20H,2-8H2,1H3.
What are the key properties of 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride?
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride has a molecular weight of 408.97 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 154110005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).