(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate

C20H16Cl2O4 — CID 163406985

IUPAC(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)CC=C(Cl)C2
InChIInChI=1S/C20H16Cl2O4/c1-10(2)20(24)26-19-15-7-5-12(21)8-16(15)18(25-11(3)23)14-6-4-13(22)9-17(14)19/h4-5,7-8H,1,6,9H2,2-3H3
InChIKeyRYQNSDROLLZNJZ-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.12
Rot. Bonds3

About (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate

(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate (PubChem CID 163406985) has the molecular formula C20H16Cl2O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
PubChem CID163406985
Molecular FormulaC20H16Cl2O4
Molecular Weight391.25 g/mol
Exact Mass390.04
IUPAC Name(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)CC=C(Cl)C2
InChIInChI=1S/C20H16Cl2O4/c1-10(2)20(24)26-19-15-7-5-12(21)8-16(15)18(25-11(3)23)14-6-4-13(22)9-17(14)19/h4-5,7-8H,1,6,9H2,2-3H3
InChIKeyRYQNSDROLLZNJZ-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.12
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

(2,6-dichloro-10-methoxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406999
(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406716
(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407031
(10-acetyloxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406656
(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406262
[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
(2,6-dichloro-10-hydroxy-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406920
[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
(10-methoxycarbonyloxy-6-methyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407182

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate (CID 163406985) is (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)CC=C(Cl)C2.
What is the InChIKey of (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The InChIKey is RYQNSDROLLZNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4/c1-10(2)20(24)26-19-15-7-5-12(21)8-16(15)18(25-11(3)23)14-6-4-13(22)9-17(14)19/h4-5,7-8H,1,6,9H2,2-3H3.
What are the key properties of (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate has a molecular weight of 391.25 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).