1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride

C18H29Cl2NO2 — CID 87948387

IUPAC1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride
SMILESCCCCN(CCCC)CCCOC1=CCC(Cl)(C(=O)Cl)C=C1
InChIInChI=1S/C18H29Cl2NO2/c1-3-5-12-21(13-6-4-2)14-7-15-23-16-8-10-18(20,11-9-16)17(19)22/h8-10H,3-7,11-15H2,1-2H3
InChIKeyVZIKSCSPHIKEHX-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.88
Rot. Bonds12

About 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride

1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 87948387) has the molecular formula C18H29Cl2NO2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID87948387
Molecular FormulaC18H29Cl2NO2
Molecular Weight362.34 g/mol
Exact Mass361.16
IUPAC Name1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride
SMILESCCCCN(CCCC)CCCOC1=CCC(Cl)(C(=O)Cl)C=C1
InChIInChI=1S/C18H29Cl2NO2/c1-3-5-12-21(13-6-4-2)14-7-15-23-16-8-10-18(20,11-9-16)17(19)22/h8-10H,3-7,11-15H2,1-2H3
InChIKeyVZIKSCSPHIKEHX-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride (CID 87948387) is 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride is CCCCN(CCCC)CCCOC1=CCC(Cl)(C(=O)Cl)C=C1.
What is the InChIKey of 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is VZIKSCSPHIKEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl2NO2/c1-3-5-12-21(13-6-4-2)14-7-15-23-16-8-10-18(20,11-9-16)17(19)22/h8-10H,3-7,11-15H2,1-2H3.
What are the key properties of 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride?
1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 362.34 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 87948387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).