3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride

C14H13ClO2 — CID 142144146

IUPAC3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OCC2=CCCC=C2)c1
InChIInChI=1S/C14H13ClO2/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h2,4-9H,1,3,10H2
InChIKeyVVWQYKHQVZAVTO-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.72
Rot. Bonds4

About 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride

3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride (PubChem CID 142144146) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride
PubChem CID142144146
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OCC2=CCCC=C2)c1
InChIInChI=1S/C14H13ClO2/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h2,4-9H,1,3,10H2
InChIKeyVVWQYKHQVZAVTO-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-carbonochloridoylphenoxy)ethoxy]benzoyl chloride
CID 101056667
3-(bromomethoxy)benzoyl chloride
CID 174361316
3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one
CID 142954626
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
3-(1,2,4-oxadiazol-5-ylmethoxy)benzoic acid
CID 43307236
5-[[4-[(3,5-dicarbonochloridoylphenoxy)methyl]phenyl]methoxy]benzene-1,3-dicarbonyl chloride
CID 10816271
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride
CID 160785907
(3-carbonochloridoylbenzoyl)chloranium
CID 148573269
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
CID 106436639

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride (CID 142144146) is 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride is O=C(Cl)c1cccc(OCC2=CCCC=C2)c1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride?
The InChIKey is VVWQYKHQVZAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h2,4-9H,1,3,10H2.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride?
3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride has a molecular weight of 248.71 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride is sourced from PubChem (CID 142144146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).