(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate

C32H22O2 — CID 155226956

IUPAC(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2cc3ccccc3c(-c3cccc4cc5ccccc5cc34)c12
InChIInChI=1S/C32H22O2/c1-20(2)32(33)34-29-16-8-13-25-18-23-11-5-6-14-26(23)31(30(25)29)27-15-7-12-24-17-21-9-3-4-10-22(21)19-28(24)27/h3-19H,1H2,2H3
InChIKeyURPVSJWGBYMUCP-UHFFFAOYSA-N
MW438.53 g/mol
LogP8.45
Rot. Bonds3

About (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate

(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate (PubChem CID 155226956) has the molecular formula C32H22O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
PubChem CID155226956
Molecular FormulaC32H22O2
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2cc3ccccc3c(-c3cccc4cc5ccccc5cc34)c12
InChIInChI=1S/C32H22O2/c1-20(2)32(33)34-29-16-8-13-25-18-23-11-5-6-14-26(23)31(30(25)29)27-15-7-12-24-17-21-9-3-4-10-22(21)19-28(24)27/h3-19H,1H2,2H3
InChIKeyURPVSJWGBYMUCP-UHFFFAOYSA-N
XLogP8.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1-naphthalen-1-ylnaphthalen-2-yl) 2-methylprop-2-enoate
CID 67218834
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
fluoranthen-1-yl 2-methylprop-2-enoate
CID 164546772
(6,7-diaminonaphthalen-1-yl) 2-methylprop-2-enoate
CID 141212738
(9-ethenylanthracen-1-yl) acetate
CID 87197961
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-tetracen-5-yltetracene
CID 91610936
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
methyl 2-methylprop-2-enoate;pentacene
CID 159710658
(7-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;yttrium
CID 59524574

Frequently Asked Questions

What is the IUPAC name of (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate (CID 155226956) is (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc2cc3ccccc3c(-c3cccc4cc5ccccc5cc34)c12.
What is the InChIKey of (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate?
The InChIKey is URPVSJWGBYMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O2/c1-20(2)32(33)34-29-16-8-13-25-18-23-11-5-6-14-26(23)31(30(25)29)27-15-7-12-24-17-21-9-3-4-10-22(21)19-28(24)27/h3-19H,1H2,2H3.
What are the key properties of (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate?
(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate has a molecular weight of 438.53 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 155226956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).