4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde

C15H13ClO2 — CID 174717809

IUPAC4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde
SMILESO=CC1C=CC=C(Cc2ccc(Cl)cc2)C=C1O
InChIInChI=1S/C15H13ClO2/c16-14-6-4-11(5-7-14)8-12-2-1-3-13(10-17)15(18)9-12/h1-7,9-10,13,18H,8H2
InChIKeyIOAOLXHMJHQRHA-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.64
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde

4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 174717809) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde
PubChem CID174717809
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde
SMILESO=CC1C=CC=C(Cc2ccc(Cl)cc2)C=C1O
InChIInChI=1S/C15H13ClO2/c16-14-6-4-11(5-7-14)8-12-2-1-3-13(10-17)15(18)9-12/h1-7,9-10,13,18H,8H2
InChIKeyIOAOLXHMJHQRHA-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde (CID 174717809) is 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde is O=CC1C=CC=C(Cc2ccc(Cl)cc2)C=C1O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is IOAOLXHMJHQRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c16-14-6-4-11(5-7-14)8-12-2-1-3-13(10-17)15(18)9-12/h1-7,9-10,13,18H,8H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde?
4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 260.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 174717809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).