4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one

C15H13Cl2NO3 — CID 12070569

IUPAC4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2cc(Cl)c(OCCCO)c(Cl)c2)C=C1
InChIInChI=1S/C15H13Cl2NO3/c16-13-8-11(18-10-2-4-12(20)5-3-10)9-14(17)15(13)21-7-1-6-19/h2-5,8-9,19H,1,6-7H2
InChIKeyJBCHAQLSJFIWNQ-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.52
Rot. Bonds5

About 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one

4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 12070569) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID12070569
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2cc(Cl)c(OCCCO)c(Cl)c2)C=C1
InChIInChI=1S/C15H13Cl2NO3/c16-13-8-11(18-10-2-4-12(20)5-3-10)9-14(17)15(13)21-7-1-6-19/h2-5,8-9,19H,1,6-7H2
InChIKeyJBCHAQLSJFIWNQ-UHFFFAOYSA-N
XLogP3.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one (CID 12070569) is 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one is O=C1C=CC(=Nc2cc(Cl)c(OCCCO)c(Cl)c2)C=C1.
What is the InChIKey of 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is JBCHAQLSJFIWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-13-8-11(18-10-2-4-12(20)5-3-10)9-14(17)15(13)21-7-1-6-19/h2-5,8-9,19H,1,6-7H2.
What are the key properties of 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one?
4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 326.18 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-(3-hydroxypropoxy)phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12070569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).