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

C25H22O4S — CID 163407141

IUPAC[7-methyl-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(C)cc12
InChIInChI=1S/C25H22O4S/c1-15(2)24(26)28-21-14-22(30-18-9-7-6-8-10-18)23(29-25(27)16(3)4)19-12-11-17(5)13-20(19)21/h6-14H,1,3H2,2,4-5H3
InChIKeyCRAHXHCEXVRMMC-UHFFFAOYSA-N
MW418.51 g/mol
LogP6.26
Rot. Bonds6

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

[7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 163407141) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID163407141
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name[7-methyl-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(C)cc12
InChIInChI=1S/C25H22O4S/c1-15(2)24(26)28-21-14-22(30-18-9-7-6-8-10-18)23(29-25(27)16(3)4)19-12-11-17(5)13-20(19)21/h6-14H,1,3H2,2,4-5H3
InChIKeyCRAHXHCEXVRMMC-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.26
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

(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406944
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163406849
(2-amino-4-methoxycarbonyloxy-6-methylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406991
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
(2-amino-5-methylphenyl) 2-methylprop-2-enoate
CID 174418945
(10-methoxycarbonyloxy-6-methyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407182
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763

Frequently Asked Questions

What is the IUPAC name of [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate (CID 163407141) is [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-methyl-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(C)cc12.
What is the InChIKey of [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is CRAHXHCEXVRMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-15(2)24(26)28-21-14-22(30-18-9-7-6-8-10-18)23(29-25(27)16(3)4)19-12-11-17(5)13-20(19)21/h6-14H,1,3H2,2,4-5H3.
What are the key properties of [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate?
[7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 418.51 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163407141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).