(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate

C18H15ClO3 — CID 163407031

IUPAC(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(O)c3ccccc13)CC=C(Cl)C2
InChIInChI=1S/C18H15ClO3/c1-10(2)18(21)22-17-14-6-4-3-5-12(14)16(20)13-8-7-11(19)9-15(13)17/h3-7,20H,1,8-9H2,2H3
InChIKeyZVNCZDLBADFEHR-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.25
Rot. Bonds2

About (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate

(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate (PubChem CID 163407031) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
PubChem CID163407031
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(O)c3ccccc13)CC=C(Cl)C2
InChIInChI=1S/C18H15ClO3/c1-10(2)18(21)22-17-14-6-4-3-5-12(14)16(20)13-8-7-11(19)9-15(13)17/h3-7,20H,1,8-9H2,2H3
InChIKeyZVNCZDLBADFEHR-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate (CID 163407031) is (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(O)c3ccccc13)CC=C(Cl)C2.
What is the InChIKey of (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
The InChIKey is ZVNCZDLBADFEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-10(2)18(21)22-17-14-6-4-3-5-12(14)16(20)13-8-7-11(19)9-15(13)17/h3-7,20H,1,8-9H2,2H3.
What are the key properties of (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate?
(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate has a molecular weight of 314.77 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163407031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).