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

C18H12BrClO2 — CID 91683499

IUPAC3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C18H12BrClO2/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
InChIKeyKSFGWYCTJCMJOJ-UHFFFAOYSA-N
MW375.65 g/mol
LogP5.56
Rot. Bonds4

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

3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride (PubChem CID 91683499) has the molecular formula C18H12BrClO2 and a molecular weight of 375.65 g/mol. Its IUPAC name is 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride
PubChem CID91683499
Molecular FormulaC18H12BrClO2
Molecular Weight375.65 g/mol
Exact Mass373.97
IUPAC Name3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C18H12BrClO2/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
InChIKeyKSFGWYCTJCMJOJ-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.65
LogP ≤ 55.56
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-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91683497
3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91686017
(NZ)-N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 6242891
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126330028
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246141
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]naphthalene
CID 63534211
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126315248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The IUPAC name of 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride (CID 91683499) is 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride.
What is the SMILES notation for 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The canonical SMILES for 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride is O=C(Cl)c1ccc(OCc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
The InChIKey is KSFGWYCTJCMJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClO2/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-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride?
3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride has a molecular weight of 375.65 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(naphthalen-1-ylmethoxy)benzoyl chloride is sourced from PubChem (CID 91683499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).