4-(3-chloro-1-phenylpropoxy)benzoyl chloride

C16H14Cl2O2 — CID 18677834

IUPAC4-(3-chloro-1-phenylpropoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OC(CCCl)c2ccccc2)cc1
InChIInChI=1S/C16H14Cl2O2/c17-11-10-15(12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9,15H,10-11H2
InChIKeyJOOPHYMQJYBBNM-UHFFFAOYSA-N
MW309.19 g/mol
LogP4.81
Rot. Bonds6

About 4-(3-chloro-1-phenylpropoxy)benzoyl chloride

4-(3-chloro-1-phenylpropoxy)benzoyl chloride (PubChem CID 18677834) has the molecular formula C16H14Cl2O2 and a molecular weight of 309.19 g/mol. Its IUPAC name is 4-(3-chloro-1-phenylpropoxy)benzoyl chloride.

Molecular Properties

Compound Name4-(3-chloro-1-phenylpropoxy)benzoyl chloride
PubChem CID18677834
Molecular FormulaC16H14Cl2O2
Molecular Weight309.19 g/mol
Exact Mass308.04
IUPAC Name4-(3-chloro-1-phenylpropoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OC(CCCl)c2ccccc2)cc1
InChIInChI=1S/C16H14Cl2O2/c17-11-10-15(12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9,15H,10-11H2
InChIKeyJOOPHYMQJYBBNM-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952
1-[(1S)-3-chloro-1-phenoxypropyl]-4-fluorobenzene
CID 39364379
1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
CID 22225851
1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene
CID 112501878
benzoyl chloride;selane
CID 174449470
[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene
CID 70632407
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
(3S)-3-phenoxy-3-phenylpropan-1-amine
CID 11736303
(3-bromo-1-phenoxypropyl)benzene
CID 140974911
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-phenylpropoxy)benzoyl chloride?
The IUPAC name of 4-(3-chloro-1-phenylpropoxy)benzoyl chloride (CID 18677834) is 4-(3-chloro-1-phenylpropoxy)benzoyl chloride.
What is the SMILES notation for 4-(3-chloro-1-phenylpropoxy)benzoyl chloride?
The canonical SMILES for 4-(3-chloro-1-phenylpropoxy)benzoyl chloride is O=C(Cl)c1ccc(OC(CCCl)c2ccccc2)cc1.
What is the InChIKey of 4-(3-chloro-1-phenylpropoxy)benzoyl chloride?
The InChIKey is JOOPHYMQJYBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2/c17-11-10-15(12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9,15H,10-11H2.
What are the key properties of 4-(3-chloro-1-phenylpropoxy)benzoyl chloride?
4-(3-chloro-1-phenylpropoxy)benzoyl chloride has a molecular weight of 309.19 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1-phenylpropoxy)benzoyl chloride is sourced from PubChem (CID 18677834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).