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

C22H17ClO5 — CID 163406621

IUPAC(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(OC(C)=O)cc(Oc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H17ClO5/c1-13(2)22(25)28-21-17-10-9-15(23)11-18(17)19(12-20(21)26-14(3)24)27-16-7-5-4-6-8-16/h4-12H,1H2,2-3H3
InChIKeyJOJOXIOIDXFNAK-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.69
Rot. Bonds5

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

(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate (PubChem CID 163406621) has the molecular formula C22H17ClO5 and a molecular weight of 396.83 g/mol. Its IUPAC name is (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
PubChem CID163406621
Molecular FormulaC22H17ClO5
Molecular Weight396.83 g/mol
Exact Mass396.08
IUPAC Name(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(OC(C)=O)cc(Oc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H17ClO5/c1-13(2)22(25)28-21-17-10-9-15(23)11-18(17)19(12-20(21)26-14(3)24)27-16-7-5-4-6-8-16/h4-12H,1H2,2-3H3
InChIKeyJOJOXIOIDXFNAK-UHFFFAOYSA-N
XLogP5.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.69
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

[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
(2-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406654
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163406849
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
(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
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
CID 19886566
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate (CID 163406621) is (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(OC(C)=O)cc(Oc2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is JOJOXIOIDXFNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO5/c1-13(2)22(25)28-21-17-10-9-15(23)11-18(17)19(12-20(21)26-14(3)24)27-16-7-5-4-6-8-16/h4-12H,1H2,2-3H3.
What are the key properties of (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate?
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 396.83 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).