[1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene

C24H25ClO — CID 86751679

IUPAC[1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene
SMILESClCCCCOC1(C(=Cc2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C24H25ClO/c25-18-10-11-19-26-24(16-8-3-9-17-24)23(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h1-9,12-16,20H,10-11,17-19H2
InChIKeyVQKLDVAGJXUMSD-UHFFFAOYSA-N
MW364.92 g/mol
LogP6.52
Rot. Bonds8

About [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene

[1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene (PubChem CID 86751679) has the molecular formula C24H25ClO and a molecular weight of 364.92 g/mol. Its IUPAC name is [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene.

Molecular Properties

Compound Name[1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene
PubChem CID86751679
Molecular FormulaC24H25ClO
Molecular Weight364.92 g/mol
Exact Mass364.16
IUPAC Name[1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene
SMILESClCCCCOC1(C(=Cc2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C24H25ClO/c25-18-10-11-19-26-24(16-8-3-9-17-24)23(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h1-9,12-16,20H,10-11,17-19H2
InChIKeyVQKLDVAGJXUMSD-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.92
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 70588824
4-(1,2-diphenylethenoxy)butan-1-amine
CID 57175242
4-(1,2-diphenylethenoxy)-N,N-dimethylbutan-1-amine
CID 57213266
12-chlorododecyl benzoate
CID 89400525
N,N-dimethoxy-1,2-diphenylethenamine
CID 90818413
1-(5-chloropentoxy)-4-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 67652269
1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 86750104
1-(4-chlorobutoxy)-2-prop-1-enylbenzene
CID 76919134
CID 173126547
CID 173126547
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
1-[4-(1,2-diphenylethenoxy)butyl]-4-methylpiperazine
CID 57304362

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene?
The IUPAC name of [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene (CID 86751679) is [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene.
What is the SMILES notation for [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene?
The canonical SMILES for [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene is ClCCCCOC1(C(=Cc2ccccc2)c2ccccc2)C=CC=CC1.
What is the InChIKey of [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene?
The InChIKey is VQKLDVAGJXUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO/c25-18-10-11-19-26-24(16-8-3-9-17-24)23(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h1-9,12-16,20H,10-11,17-19H2.
What are the key properties of [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene?
[1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene has a molecular weight of 364.92 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-chlorobutoxy)cyclohexa-2,4-dien-1-yl]-2-phenylethenyl]benzene is sourced from PubChem (CID 86751679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).