3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride

C18H12Cl2O2 — CID 91683497

IUPAC3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C18H12Cl2O2/c19-16-10-13(18(20)21)8-9-17(16)22-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2
InChIKeyXXOPIWXILPTFAA-UHFFFAOYSA-N
MW331.20 g/mol
LogP5.45
Rot. Bonds4

About 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride

3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride (PubChem CID 91683497) has the molecular formula C18H12Cl2O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
PubChem CID91683497
Molecular FormulaC18H12Cl2O2
Molecular Weight331.20 g/mol
Exact Mass330.02
IUPAC Name3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C18H12Cl2O2/c19-16-10-13(18(20)21)8-9-17(16)22-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2
InChIKeyXXOPIWXILPTFAA-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.20
LogP ≤ 55.45
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-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91683499
3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91686017
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]naphthalene
CID 63534211
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
1-[3-chloro-4-[(2,3-dichlorophenyl)methoxy]phenyl]ethanone
CID 107306491
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
4-chloro-3-[[2-(trifluoromethyl)phenyl]methoxy]benzoyl chloride
CID 139892237
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
1-[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]-N-phenylmethanimine
CID 126206998
4-(3,4-dichlorophenyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521508

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The IUPAC name of 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride (CID 91683497) is 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride.
What is the SMILES notation for 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The canonical SMILES for 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride is O=C(Cl)c1ccc(OCc2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The InChIKey is XXOPIWXILPTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O2/c19-16-10-13(18(20)21)8-9-17(16)22-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2.
What are the key properties of 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride has a molecular weight of 331.20 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride is sourced from PubChem (CID 91683497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).