1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one

C30H29Cl2F3O — CID 54134271

IUPAC1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H29Cl2F3O/c31-26-17-18-27(28(32)21-26)29(36)19-15-24-20-25(30(33,34)35)16-14-23(24)13-9-4-2-1-3-6-10-22-11-7-5-8-12-22/h5,7-8,11-12,14-21H,1-4,6,9-10,13H2
InChIKeyNWOCRTLGQGDRHD-UHFFFAOYSA-N
MW533.46 g/mol
LogP10.03
Rot. Bonds12

About 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 54134271) has the molecular formula C30H29Cl2F3O and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID54134271
Molecular FormulaC30H29Cl2F3O
Molecular Weight533.46 g/mol
Exact Mass532.15
IUPAC Name1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H29Cl2F3O/c31-26-17-18-27(28(32)21-26)29(36)19-15-24-20-25(30(33,34)35)16-14-23(24)13-9-4-2-1-3-6-10-22-11-7-5-8-12-22/h5,7-8,11-12,14-21H,1-4,6,9-10,13H2
InChIKeyNWOCRTLGQGDRHD-UHFFFAOYSA-N
XLogP10.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 54134271) is 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is NWOCRTLGQGDRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F3O/c31-26-17-18-27(28(32)21-26)29(36)19-15-24-20-25(30(33,34)35)16-14-23(24)13-9-4-2-1-3-6-10-22-11-7-5-8-12-22/h5,7-8,11-12,14-21H,1-4,6,9-10,13H2.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 533.46 g/mol, XLogP of 10.03, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54134271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).