(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate

C21H17ClO3S — CID 163407028

IUPAC(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(SC)cc(Oc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C21H17ClO3S/c1-13(2)21(23)25-20-16-10-9-14(22)11-17(16)18(12-19(20)26-3)24-15-7-5-4-6-8-15/h4-12H,1H2,2-3H3
InChIKeyFYKGLIMPGHNPPV-UHFFFAOYSA-N
MW384.88 g/mol
LogP6.49
Rot. Bonds5

About (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate

(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate (PubChem CID 163407028) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
PubChem CID163407028
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(SC)cc(Oc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C21H17ClO3S/c1-13(2)21(23)25-20-16-10-9-14(22)11-17(16)18(12-19(20)26-3)24-15-7-5-4-6-8-15/h4-12H,1H2,2-3H3
InChIKeyFYKGLIMPGHNPPV-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163406849
(2-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406654
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887
[7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163407141
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406554
(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406944

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate (CID 163407028) is (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(SC)cc(Oc2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is FYKGLIMPGHNPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3S/c1-13(2)21(23)25-20-16-10-9-14(22)11-17(16)18(12-19(20)26-3)24-15-7-5-4-6-8-15/h4-12H,1H2,2-3H3.
What are the key properties of (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 384.88 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163407028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).