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

C22H21ClO4 — CID 163406716

IUPAC(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)CC=C(CC)C2
InChIInChI=1S/C22H21ClO4/c1-5-14-6-8-16-18(10-14)21(27-22(25)12(2)3)17-9-7-15(23)11-19(17)20(16)26-13(4)24/h6-7,9,11H,2,5,8,10H2,1,3-4H3
InChIKeyHWYRLPNNFKIRHI-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.34
Rot. Bonds4

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

(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate (PubChem CID 163406716) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
PubChem CID163406716
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Name(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)CC=C(CC)C2
InChIInChI=1S/C22H21ClO4/c1-5-14-6-8-16-18(10-14)21(27-22(25)12(2)3)17-9-7-15(23)11-19(17)20(16)26-13(4)24/h6-7,9,11H,2,5,8,10H2,1,3-4H3
InChIKeyHWYRLPNNFKIRHI-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406985
(2,6-dichloro-10-methoxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406999
[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406554
(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
(10-acetyloxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406656
(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407031
[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
[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate
CID 163406787
(2,6-dichloro-10-hydroxy-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406920
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate (CID 163406716) is (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (10-acetyloxy-6-chloro-2-ethyl-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(CC)C2.
What is the InChIKey of (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The InChIKey is HWYRLPNNFKIRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO4/c1-5-14-6-8-16-18(10-14)21(27-22(25)12(2)3)17-9-7-15(23)11-19(17)20(16)26-13(4)24/h6-7,9,11H,2,5,8,10H2,1,3-4H3.
What are the key properties of (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate has a molecular weight of 384.86 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).