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

C20H19ClO4 — CID 163406554

IUPAC[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CC)c(OC(=O)C(=C)C)c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClO4/c1-6-13-9-17(24-19(22)11(2)3)16-10-14(21)7-8-15(16)18(13)25-20(23)12(4)5/h7-10H,2,4,6H2,1,3,5H3
InChIKeyDZKJSFMBKMRUBU-UHFFFAOYSA-N
MW358.82 g/mol
LogP5.02
Rot. Bonds5

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

[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 163406554) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID163406554
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CC)c(OC(=O)C(=C)C)c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClO4/c1-6-13-9-17(24-19(22)11(2)3)16-10-14(21)7-8-15(16)18(13)25-20(23)12(4)5/h7-10H,2,4,6H2,1,3,5H3
InChIKeyDZKJSFMBKMRUBU-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.82
LogP ≤ 55.02
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

[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
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163406849
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406716
[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate
CID 163407053
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406985

Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate (CID 163406554) is [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(CC)c(OC(=O)C(=C)C)c2ccc(Cl)cc12.
What is the InChIKey of [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is DZKJSFMBKMRUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-6-13-9-17(24-19(22)11(2)3)16-10-14(21)7-8-15(16)18(13)25-20(23)12(4)5/h7-10H,2,4,6H2,1,3,5H3.
What are the key properties of [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate?
[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 358.82 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163406554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).