[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate

C24H19ClO4S — CID 163406849

IUPAC[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(Sc2ccccc2)c(OC(=O)C(=C)C)c2ccc(Cl)cc12
InChIInChI=1S/C24H19ClO4S/c1-14(2)23(26)28-20-13-21(30-17-8-6-5-7-9-17)22(29-24(27)15(3)4)18-11-10-16(25)12-19(18)20/h5-13H,1,3H2,2,4H3
InChIKeyNTMYVRGTZRDRKK-UHFFFAOYSA-N
MW438.93 g/mol
LogP6.61
Rot. Bonds6

About [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate

[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 163406849) has the molecular formula C24H19ClO4S and a molecular weight of 438.93 g/mol. Its IUPAC name is [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID163406849
Molecular FormulaC24H19ClO4S
Molecular Weight438.93 g/mol
Exact Mass438.07
IUPAC Name[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(Sc2ccccc2)c(OC(=O)C(=C)C)c2ccc(Cl)cc12
InChIInChI=1S/C24H19ClO4S/c1-14(2)23(26)28-20-13-21(30-17-8-6-5-7-9-17)22(29-24(27)15(3)4)18-11-10-16(25)12-19(18)20/h5-13H,1,3H2,2,4H3
InChIKeyNTMYVRGTZRDRKK-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163407141
(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406944
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
[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
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406554
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate
CID 163407053

Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate (CID 163406849) is [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(Sc2ccccc2)c(OC(=O)C(=C)C)c2ccc(Cl)cc12.
What is the InChIKey of [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is NTMYVRGTZRDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO4S/c1-14(2)23(26)28-20-13-21(30-17-8-6-5-7-9-17)22(29-24(27)15(3)4)18-11-10-16(25)12-19(18)20/h5-13H,1,3H2,2,4H3.
What are the key properties of [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 438.93 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163406849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).