2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene

C17H15ClO2S — CID 81118931

IUPAC2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene
SMILESCOc1csc(C(Cl)c2ccc(OC)c3ccccc23)c1
InChIInChI=1S/C17H15ClO2S/c1-19-11-9-16(21-10-11)17(18)14-7-8-15(20-2)13-6-4-3-5-12(13)14/h3-10,17H,1-2H3
InChIKeyYIPSEXPKJYAZLK-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.25
Rot. Bonds4

About 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene

2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene (PubChem CID 81118931) has the molecular formula C17H15ClO2S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene.

Molecular Properties

Compound Name2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene
PubChem CID81118931
Molecular FormulaC17H15ClO2S
Molecular Weight318.83 g/mol
Exact Mass318.05
IUPAC Name2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene
SMILESCOc1csc(C(Cl)c2ccc(OC)c3ccccc23)c1
InChIInChI=1S/C17H15ClO2S/c1-19-11-9-16(21-10-11)17(18)14-7-8-15(20-2)13-6-4-3-5-12(13)14/h3-10,17H,1-2H3
InChIKeyYIPSEXPKJYAZLK-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]-4-methoxythiophene
CID 105057182
(4-fluoronaphthalen-1-yl)-(4-methoxythiophen-2-yl)methanol
CID 81123747
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxynaphthalen-1-yl)ethyl]naphthalene
CID 2202790
1-(1-chlorobutyl)-4-methoxynaphthalene
CID 63430592
1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene
CID 63430865
2-[chloro-(4-ethylphenyl)methyl]-4-methoxythiophene
CID 81123181
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methoxythiophene
CID 81123738
2-[(3-bromothiophen-2-yl)-chloromethyl]-4-methoxythiophene
CID 81124555
(1R)-1-(4-methoxynaphthalen-1-yl)ethanol
CID 82758527
(5-iodothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanamine
CID 79685763
2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene
CID 63433711
(4-methoxythiophen-2-yl)-quinolin-5-ylmethanol
CID 115826281

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene?
The IUPAC name of 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene (CID 81118931) is 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene.
What is the SMILES notation for 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene?
The canonical SMILES for 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene is COc1csc(C(Cl)c2ccc(OC)c3ccccc23)c1.
What is the InChIKey of 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene?
The InChIKey is YIPSEXPKJYAZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2S/c1-19-11-9-16(21-10-11)17(18)14-7-8-15(20-2)13-6-4-3-5-12(13)14/h3-10,17H,1-2H3.
What are the key properties of 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene?
2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene has a molecular weight of 318.83 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-methoxynaphthalen-1-yl)methyl]-4-methoxythiophene is sourced from PubChem (CID 81118931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).