[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate

C20H17ClO7 — CID 163406887

IUPAC[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(OC(=O)OC)c2cc(Cl)ccc2c1OC(=O)C(=C)C
InChIInChI=1S/C20H17ClO7/c1-10(2)18(22)26-16-9-15(27-20(24)25-5)14-8-12(21)6-7-13(14)17(16)28-19(23)11(3)4/h6-9H,1,3H2,2,4-5H3
InChIKeyJOQYXFMBUZSWAI-UHFFFAOYSA-N
MW404.80 g/mol
LogP4.60
Rot. Bonds5

About [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate

[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate (PubChem CID 163406887) has the molecular formula C20H17ClO7 and a molecular weight of 404.80 g/mol. Its IUPAC name is [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
PubChem CID163406887
Molecular FormulaC20H17ClO7
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC Name[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(OC(=O)OC)c2cc(Cl)ccc2c1OC(=O)C(=C)C
InChIInChI=1S/C20H17ClO7/c1-10(2)18(22)26-16-9-15(27-20(24)25-5)14-8-12(21)6-7-13(14)17(16)28-19(23)11(3)4/h6-9H,1,3H2,2,4-5H3
InChIKeyJOQYXFMBUZSWAI-UHFFFAOYSA-N
XLogP4.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406554
(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-amino-4-methoxycarbonyloxy-6-methylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406991
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
[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
(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 [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate (CID 163406887) is [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(OC(=O)OC)c2cc(Cl)ccc2c1OC(=O)C(=C)C.
What is the InChIKey of [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate?
The InChIKey is JOQYXFMBUZSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO7/c1-10(2)18(22)26-16-9-15(27-20(24)25-5)14-8-12(21)6-7-13(14)17(16)28-19(23)11(3)4/h6-9H,1,3H2,2,4-5H3.
What are the key properties of [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate?
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate has a molecular weight of 404.80 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163406887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).