(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate

C16H9Cl3O4 — CID 163406382

IUPAC(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Cl)c(Cl)c(OC(=O)C=C)c2cc(Cl)ccc12
InChIInChI=1S/C16H9Cl3O4/c1-3-11(20)22-15-9-6-5-8(17)7-10(9)16(14(19)13(15)18)23-12(21)4-2/h3-7H,1-2H2
InChIKeyQUOLUOMSOAOOSG-UHFFFAOYSA-N
MW371.60 g/mol
LogP4.98
Rot. Bonds4

About (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate

(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163406382) has the molecular formula C16H9Cl3O4 and a molecular weight of 371.60 g/mol. Its IUPAC name is (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
PubChem CID163406382
Molecular FormulaC16H9Cl3O4
Molecular Weight371.60 g/mol
Exact Mass369.96
IUPAC Name(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Cl)c(Cl)c(OC(=O)C=C)c2cc(Cl)ccc12
InChIInChI=1S/C16H9Cl3O4/c1-3-11(20)22-15-9-6-5-8(17)7-10(9)16(14(19)13(15)18)23-12(21)4-2/h3-7H,1-2H2
InChIKeyQUOLUOMSOAOOSG-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 54.98
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

(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406664
(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406806
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406364
(3-chlorophenyl) prop-2-enoate
CID 10241458
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
CID 59739104
(7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406565
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
(2-acetyl-5-chlorophenyl) prop-2-enoate
CID 174666775

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate (CID 163406382) is (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1c(Cl)c(Cl)c(OC(=O)C=C)c2cc(Cl)ccc12.
What is the InChIKey of (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is QUOLUOMSOAOOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3O4/c1-3-11(20)22-15-9-6-5-8(17)7-10(9)16(14(19)13(15)18)23-12(21)4-2/h3-7H,1-2H2.
What are the key properties of (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 371.60 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163406382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).