5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde

C14H13ClO2 — CID 175393763

IUPAC5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(Cl)CC(C=O)=CC=C1c1ccccc1
InChIInChI=1S/C14H13ClO2/c1-17-14(15)9-11(10-16)7-8-13(14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyNJWRZSAHIZEKHW-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.18
Rot. Bonds3

About 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde

5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 175393763) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID175393763
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(Cl)CC(C=O)=CC=C1c1ccccc1
InChIInChI=1S/C14H13ClO2/c1-17-14(15)9-11(10-16)7-8-13(14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyNJWRZSAHIZEKHW-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 175393727
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
1-chloro-4-phenylbenzene;methyl formate
CID 175142329
5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 174626686
1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70161917
1-methyl-3-(4-phenylphenyl)pyrazole-4-carbaldehyde
CID 43324290
1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 71317478
5,5-dimethoxy-4-phenylcyclohex-3-ene-1,1-diamine
CID 129319267
1,1'-biphenyl;methoxyphosphane
CID 69051753
1,1'-biphenyl;methanethioic S-acid
CID 157330643
5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 172814310
benzene;1,1'-biphenyl;ethane
CID 158550617

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde (CID 175393763) is 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde is COC1(Cl)CC(C=O)=CC=C1c1ccccc1.
What is the InChIKey of 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NJWRZSAHIZEKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-17-14(15)9-11(10-16)7-8-13(14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 248.71 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 175393763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).