5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde

C16H16ClFO — CID 170147089

IUPAC5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1C=C(/C=C/C2=CC(C=O)CC(Cl)=C2)C=C(F)C1
InChIInChI=1S/C16H16ClFO/c1-11-4-12(9-16(18)5-11)2-3-13-6-14(10-19)8-15(17)7-13/h2-4,6-7,9-11,14H,5,8H2,1H3/b3-2+
InChIKeyLLKWBGADAIGWHS-NSCUHMNNSA-N
MW278.75 g/mol
LogP4.63
Rot. Bonds3

About 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde

5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 170147089) has the molecular formula C16H16ClFO and a molecular weight of 278.75 g/mol. Its IUPAC name is 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID170147089
Molecular FormulaC16H16ClFO
Molecular Weight278.75 g/mol
Exact Mass278.09
IUPAC Name5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1C=C(/C=C/C2=CC(C=O)CC(Cl)=C2)C=C(F)C1
InChIInChI=1S/C16H16ClFO/c1-11-4-12(9-16(18)5-11)2-3-13-6-14(10-19)8-15(17)7-13/h2-4,6-7,9-11,14H,5,8H2,1H3/b3-2+
InChIKeyLLKWBGADAIGWHS-NSCUHMNNSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene
CID 170147091
1,5-dimethyl-3-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 143620880
(3S)-1,3-dimethylcyclobutene
CID 58737300
(1R,5R)-3,5-dimethylcyclohex-3-ene-1-carbaldehyde
CID 76969259
(5R)-5-chloro-1,3-difluorocyclohexa-1,3-diene
CID 89391117
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
3-(10-hydroxydecyl)-4-methylcyclohex-2-ene-1-carbaldehyde
CID 174552199
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone
CID 129044609
3,5-dichloro-6-methylcyclohex-2-ene-1-thione
CID 91374901
4-chloro-7-fluoro-2,6-dimethyl-1,2-dihydronaphthalene
CID 142833104

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde (CID 170147089) is 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde is CC1C=C(/C=C/C2=CC(C=O)CC(Cl)=C2)C=C(F)C1.
What is the InChIKey of 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is LLKWBGADAIGWHS-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H16ClFO/c1-11-4-12(9-16(18)5-11)2-3-13-6-14(10-19)8-15(17)7-13/h2-4,6-7,9-11,14H,5,8H2,1H3/b3-2+.
What are the key properties of 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde?
5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 278.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(E)-2-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 170147089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).