3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride

C18H11BrCl2O2 — CID 91686017

IUPAC3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C18H11BrCl2O2/c19-15-8-13(18(21)22)9-16(20)17(15)23-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2
InChIKeyCAIJZMDCVDNGRB-UHFFFAOYSA-N
MW410.09 g/mol
LogP6.21
Rot. Bonds4

About 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride

3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride (PubChem CID 91686017) has the molecular formula C18H11BrCl2O2 and a molecular weight of 410.09 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
PubChem CID91686017
Molecular FormulaC18H11BrCl2O2
Molecular Weight410.09 g/mol
Exact Mass407.93
IUPAC Name3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C18H11BrCl2O2/c19-15-8-13(18(21)22)9-16(20)17(15)23-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2
InChIKeyCAIJZMDCVDNGRB-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.09
LogP ≤ 56.21
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-[(2,4-dichlorophenyl)methoxy]benzoyl chloride
CID 91685911
3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91683497
3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorobenzoyl chloride
CID 91685943
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
CID 91685998
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)benzaldehyde
CID 20985669
ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91685967
2-[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]-4,5-dihydro-1,3-thiazole
CID 132593114
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The IUPAC name of 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride (CID 91686017) is 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride.
What is the SMILES notation for 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The canonical SMILES for 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride is O=C(Cl)c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The InChIKey is CAIJZMDCVDNGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2O2/c19-15-8-13(18(21)22)9-16(20)17(15)23-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2.
What are the key properties of 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride has a molecular weight of 410.09 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride is sourced from PubChem (CID 91686017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).